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CP2K 2.4 (Revision 12889)
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00001 !-----------------------------------------------------------------------------! 00002 ! CP2K: A general program to perform molecular dynamics simulations ! 00003 ! Copyright (C) 2000 - 2013 CP2K developers group ! 00004 !-----------------------------------------------------------------------------! 00005 00006 ! ***************************************************************************** 00017 MODULE periodic_table 00018 00019 USE f77_blas 00020 USE kinds, ONLY: dp 00021 USE string_utilities, ONLY: uppercase 00022 USE termination, ONLY: stop_program 00023 #include "cp_common_uses.h" 00024 00025 IMPLICIT NONE 00026 00027 PRIVATE 00028 00029 PUBLIC :: init_periodic_table, ptable, atom, nelem,& 00030 get_ptable_info 00031 00032 TYPE atom 00033 CHARACTER(LEN=2) :: symbol 00034 CHARACTER(LEN=14) :: name 00035 INTEGER :: number 00036 REAL(KIND=dp) :: amass ! Standard atomic weight, i.e. the relative atomic mass 00037 ! of an element derived by averaging the relative 00038 ! atomic masses of the (natural) isotopes of that 00039 ! element or the relative (possibly estimated) 00040 ! longest half-life period in formula units. 00041 REAL(KIND=dp) :: covalent_radius ! in Angstroms 00042 REAL(KIND=dp) :: vdw_radius ! in Angstroms 00043 INTEGER :: e_conv(0:3) 00044 REAL(KIND=dp) :: heat_of_formation ! in kcal/mol 00045 REAL(KIND=dp) :: eht_param (0:3) ! in eV 00046 REAL(KIND=dp) :: gyrom_ratio ! in MHz/Tesla 00047 INTEGER :: gyrom_ratio_isotope ! isotope number corresponding to gyrom_ratio 00048 END TYPE atom 00049 00050 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'periodic_table' 00051 REAL(KIND=dp), PARAMETER :: z = 0.0_dp 00052 INTEGER, PARAMETER :: nelem = 118 00053 00054 TYPE(atom) :: ptable(0:nelem) 00055 00056 CONTAINS 00057 00058 00059 ! ***************************************************************************** 00065 SUBROUTINE get_ptable_info(symbol,number,amass,ielement,covalent_radius,& 00066 vdw_radius,found) 00067 00068 CHARACTER(LEN=2), INTENT(IN) :: symbol 00069 INTEGER, INTENT(OUT), OPTIONAL :: number 00070 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: amass 00071 INTEGER, INTENT(OUT), OPTIONAL :: ielement 00072 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: covalent_radius, vdw_radius 00073 LOGICAL, OPTIONAL :: found 00074 00075 CHARACTER(len=*), PARAMETER :: routineN = 'get_ptable_info', 00076 routineP = moduleN//':'//routineN 00077 00078 CHARACTER(LEN=2) :: symb_ielem, symbol_in 00079 INTEGER :: ielem, ielem_found 00080 00081 ielem_found = -1 00082 symbol_in = symbol 00083 CALL uppercase(symbol_in) 00084 DO ielem=1,nelem 00085 symb_ielem = ptable(ielem)%symbol 00086 CALL uppercase(symb_ielem) 00087 IF (symbol_in == symb_ielem) THEN 00088 ielem_found = ielem 00089 EXIT 00090 END IF 00091 END DO 00092 00093 ! If requested give back the value and avoid failing 00094 IF (PRESENT(found)) THEN 00095 found = (ielem_found > 0) 00096 ELSE 00097 IF (ielem_found < 0) THEN 00098 CALL stop_program(routineN,moduleN,__LINE__,& 00099 "Unknown element symbol <"//TRIM(symbol)//"> found.") 00100 END IF 00101 END IF 00102 00103 ! If the element has been identified provide the requested information 00104 IF (ielem_found > 0) THEN 00105 IF(PRESENT(ielement)) ielement = ielem_found 00106 IF(PRESENT(number)) number = ptable(ielem_found)%number 00107 IF(PRESENT(amass)) amass = ptable(ielem_found)%amass 00108 IF(PRESENT(covalent_radius)) covalent_radius = ptable(ielem_found)%covalent_radius 00109 IF(PRESENT(vdw_radius)) vdw_radius = ptable(ielem_found)%vdw_radius 00110 END IF 00111 00112 END SUBROUTINE get_ptable_info 00113 00114 ! ***************************************************************************** 00120 SUBROUTINE init_periodic_table() 00121 00122 ! Dummy 00123 ptable(0) % symbol = 'X ' 00124 ptable(0) % name = 'Dummy' 00125 ptable(0) % number = 0 00126 ptable(0) % amass = z 00127 ptable(0) % covalent_radius = z 00128 ptable(0) % vdw_radius = z 00129 ptable(0) % e_conv(0:3) = (/ 0, 0, 0, 0 /) 00130 ptable(0) % eht_param(0:3) = (/ z, z, z, z/) 00131 00132 ! Hydrogen 00133 ptable(1) % symbol = 'H ' 00134 ptable(1) % name = 'Hydrogen' 00135 ptable(1) % number = 1 00136 ptable(1) % amass = 1.00794_dp 00137 ptable(1) % covalent_radius = 0.32_dp 00138 ptable(1) % vdw_radius = 1.09_dp 00139 ptable(1) % e_conv(0:3) = (/ 1, 0, 0, 0 /) 00140 ptable(1) % eht_param(0:3) = (/ -13.60_dp, z, z, z/) 00141 00142 ! Helium 00143 ptable(2) % symbol = 'He' 00144 ptable(2) % name = 'Helium' 00145 ptable(2) % number = 2 00146 ptable(2) % amass = 4.002602_dp 00147 ptable(2) % covalent_radius = 0.9300_dp 00148 ptable(2) % vdw_radius = 1.40_dp 00149 ptable(2) % e_conv(0:3) = (/ 2, 0, 0, 0 /) 00150 ptable(2) % eht_param(0:3) = (/ -23.40_dp, z, z, z/) 00151 00152 ! Lithium 00153 ptable(3) % symbol = 'Li' 00154 ptable(3) % name = 'Lithium' 00155 ptable(3) % number = 3 00156 ptable(3) % amass = 6.941_dp 00157 ptable(3) % covalent_radius = 1.2300_dp 00158 ptable(3) % vdw_radius = 1.82_dp 00159 ptable(3) % e_conv(0:3) = (/ 3, 0, 0, 0 /) 00160 ptable(3) % eht_param(0:3) = (/ -5.40_dp, -3.50_dp, z, z/) 00161 00162 ! Beryllium 00163 ptable(4) % symbol = 'Be' 00164 ptable(4) % name = 'Beryllium' 00165 ptable(4) % number = 4 00166 ptable(4) % amass = 9.012182_dp 00167 ptable(4) % covalent_radius = 0.9000_dp 00168 ptable(4) % vdw_radius = 2.00_dp 00169 ptable(4) % e_conv(0:3) = (/ 4, 0, 0, 0 /) 00170 ptable(4) % eht_param(0:3) = (/ -10.00_dp, -6.00_dp, z, z/) 00171 00172 ! Boron 00173 ptable(5) % symbol = 'B ' 00174 ptable(5) % name = 'Boron' 00175 ptable(5) % number = 5 00176 ptable(5) % amass = 10.811_dp 00177 ptable(5) % covalent_radius = 0.8200_dp 00178 ptable(5) % vdw_radius = 2.00_dp 00179 ptable(5) % e_conv(0:3) = (/ 4, 1, 0, 0 /) 00180 ptable(5) % eht_param(0:3) = (/ -15.20_dp, -8.50_dp, z, z/) 00181 00182 ! Carbon 00183 ptable(6) % symbol = 'C ' 00184 ptable(6) % name = 'Carbon' 00185 ptable(6) % number = 6 00186 ptable(6) % amass = 12.0107_dp 00187 ptable(6) % covalent_radius = 0.7700_dp 00188 ptable(6) % vdw_radius = 1.7_dp 00189 ptable(6) % e_conv(0:3) = (/ 4, 2, 0, 0 /) 00190 ptable(6) % eht_param(0:3) = (/ -21.40_dp, -11.40_dp, z, z/) 00191 00192 ! Nitrogen 00193 ptable(7) % symbol = 'N ' 00194 ptable(7) % name = 'Nitrogen' 00195 ptable(7) % number = 7 00196 ptable(7) % amass = 14.0067_dp 00197 ptable(7) % covalent_radius = 0.7500_dp 00198 ptable(7) % vdw_radius = 1.55_dp 00199 ptable(7) % e_conv(0:3) = (/ 4, 3, 0, 0 /) 00200 ptable(7) % eht_param(0:3) = (/ -26.00_dp, -13.40_dp, z, z/) 00201 00202 ! Oxygen 00203 ptable(8) % symbol = 'O ' 00204 ptable(8) % name = 'Oxygen' 00205 ptable(8) % number = 8 00206 ptable(8) % amass = 15.9994_dp 00207 ptable(8) % covalent_radius = 0.7300_dp 00208 ptable(8) % vdw_radius = 1.52_dp 00209 ptable(8) % e_conv(0:3) = (/ 4, 4, 0, 0 /) 00210 ptable(8) % eht_param(0:3) = (/ -32.30_dp, -14.80_dp, z, z/) 00211 00212 ! Fluorine 00213 ptable(9) % symbol = 'F ' 00214 ptable(9) % name = 'Fluorine' 00215 ptable(9) % number = 9 00216 ptable(9) % amass = 18.9984032_dp 00217 ptable(9) % covalent_radius = 0.7200_dp 00218 ptable(9) % vdw_radius = 1.47_dp 00219 ptable(9) % e_conv(0:3) = (/ 4, 5, 0, 0 /) 00220 ptable(9) % eht_param(0:3) = (/ -40.00_dp, -18.10_dp, z, z/) 00221 00222 ! Neon 00223 ptable(10) % symbol = 'Ne' 00224 ptable(10) % name = 'Neon' 00225 ptable(10) % number = 10 00226 ptable(10) % amass = 20.1797_dp 00227 ptable(10) % covalent_radius = 0.7100_dp 00228 ptable(10) % vdw_radius = 1.54_dp 00229 ptable(10) % e_conv(0:3) = (/ 4, 6, 0, 0 /) 00230 ptable(10) % eht_param(0:3) = (/ -43.20_dp, -20.00_dp, z, z/) 00231 00232 ! Sodium 00233 ptable(11) % symbol = 'Na' 00234 ptable(11) % name = 'Sodium' 00235 ptable(11) % number = 11 00236 ptable(11) % amass = 22.98976928_dp 00237 ptable(11) % covalent_radius = 1.5400_dp 00238 ptable(11) % vdw_radius = 2.27_dp 00239 ptable(11) % e_conv(0:3) = (/ 5, 6, 0, 0 /) 00240 ptable(11) % eht_param(0:3) = (/ -5.10_dp, -3.00_dp, z, z/) 00241 00242 ! Magnesium 00243 ptable(12) % symbol = 'Mg' 00244 ptable(12) % name = 'Magnesium' 00245 ptable(12) % number = 12 00246 ptable(12) % amass = 24.305_dp 00247 ptable(12) % covalent_radius = 1.3600_dp 00248 ptable(12) % vdw_radius = 1.73_dp 00249 ptable(12) % e_conv(0:3) = (/ 6, 6, 0, 0 /) 00250 ptable(12) % eht_param(0:3) = (/ -9.00_dp, -4.50_dp, z, z/) 00251 00252 ! Aluminium 00253 ptable(13) % symbol = 'Al' 00254 ptable(13) % name = 'Aluminium' 00255 ptable(13) % number = 13 00256 ptable(13) % amass = 26.9815386_dp 00257 ptable(13) % covalent_radius = 1.1800_dp 00258 ptable(13) % vdw_radius = 2.00_dp 00259 ptable(13) % e_conv(0:3) = (/ 6, 7, 0, 0 /) 00260 ptable(13) % eht_param(0:3) = (/ -12.30_dp, -6.50_dp, z, z/) 00261 00262 ! Silicon 00263 ptable(14) % symbol = 'Si' 00264 ptable(14) % name = 'Silicon' 00265 ptable(14) % number = 14 00266 ptable(14) % amass = 28.0855_dp 00267 ptable(14) % covalent_radius = 1.1100_dp 00268 ptable(14) % vdw_radius = 2.10_dp 00269 ptable(14) % e_conv(0:3) = (/ 6, 8, 0, 0 /) 00270 ptable(14) % eht_param(0:3) = (/ -17.30_dp, -9.20_dp, z, z/) 00271 00272 ! Phosphorus 00273 ptable(15) % symbol = 'P ' 00274 ptable(15) % name = 'Phosphorus' 00275 ptable(15) % number = 15 00276 ptable(15) % amass = 30.973762_dp 00277 ptable(15) % covalent_radius = 1.0600_dp 00278 ptable(15) % vdw_radius = 1.80_dp 00279 ptable(15) % e_conv(0:3) = (/ 6, 9, 0, 0 /) 00280 ptable(15) % eht_param(0:3) = (/ -18.60_dp, -14.00_dp, z, z/) 00281 00282 ! Sulfur 00283 ptable(16) % symbol = 'S ' 00284 ptable(16) % name = 'Sulfur' 00285 ptable(16) % number = 16 00286 ptable(16) % amass = 32.065_dp 00287 ptable(16) % covalent_radius = 1.0200_dp 00288 ptable(16) % vdw_radius = 1.80_dp 00289 ptable(16) % e_conv(0:3) = (/ 6, 10, 0, 0 /) 00290 ptable(16) % eht_param(0:3) = (/ -20.00_dp, -11.00_dp, z, z/) 00291 00292 ! Chlorine 00293 ptable(17) % symbol = 'Cl' 00294 ptable(17) % name = 'Chlorine' 00295 ptable(17) % number = 17 00296 ptable(17) % amass = 35.453_dp 00297 ptable(17) % covalent_radius = 0.9900_dp 00298 ptable(17) % vdw_radius = 1.75_dp 00299 ptable(17) % e_conv(0:3) = (/ 6, 11, 0, 0 /) 00300 ptable(17) % eht_param(0:3) = (/ -26.30_dp, -14.20_dp, z, z/) 00301 00302 ! Argon 00303 ptable(18) % symbol = 'Ar' 00304 ptable(18) % name = 'Argon' 00305 ptable(18) % number = 18 00306 ptable(18) % amass = 39.948_dp 00307 ptable(18) % covalent_radius = 0.9800_dp 00308 ptable(18) % vdw_radius = 1.88_dp 00309 ptable(18) % e_conv(0:3) = (/ 6, 12, 0, 0 /) 00310 ptable(18) % eht_param(0:3) = (/ z, z, z, z/) 00311 00312 ! Potassium 00313 ptable(19) % symbol = 'K ' 00314 ptable(19) % name = 'Potassium' 00315 ptable(19) % number = 19 00316 ptable(19) % amass = 39.0983_dp 00317 ptable(19) % covalent_radius = 2.0300_dp 00318 ptable(19) % vdw_radius = 2.75_dp 00319 ptable(19) % e_conv(0:3) = (/ 7, 12, 0, 0 /) 00320 ptable(19) % eht_param(0:3) = (/ -4.34_dp, -2.73_dp, z, z/) 00321 00322 ! Calcium 00323 ptable(20) % symbol = 'Ca' 00324 ptable(20) % name = 'Calcium' 00325 ptable(20) % number = 20 00326 ptable(20) % amass = 40.078_dp 00327 ptable(20) % covalent_radius = 1.7400_dp 00328 ptable(20) % vdw_radius = 2.00_dp 00329 ptable(20) % e_conv(0:3) = (/ 8, 12, 0, 0 /) 00330 ptable(20) % eht_param(0:3) = (/ -7.00_dp, -4.00_dp, z, z/) 00331 00332 ! Scandium 00333 ptable(21) % symbol = 'Sc' 00334 ptable(21) % name = 'Scandium' 00335 ptable(21) % number = 21 00336 ptable(21) % amass = 44.955912_dp 00337 ptable(21) % covalent_radius = 1.4400_dp 00338 ptable(21) % vdw_radius = 2.00_dp 00339 ptable(21) % e_conv(0:3) = (/ 8, 12, 1, 0 /) 00340 ptable(21) % eht_param(0:3) = (/ -8.87_dp, -2.75_dp, -8.51_dp, z/) 00341 00342 ! Titanium 00343 ptable(22) % symbol = 'Ti' 00344 ptable(22) % name = 'Titanium' 00345 ptable(22) % number = 22 00346 ptable(22) % amass = 47.867_dp 00347 ptable(22) % covalent_radius = 1.3200_dp 00348 ptable(22) % vdw_radius = 2.00_dp 00349 ptable(22) % e_conv(0:3) = (/ 8, 12, 2, 0 /) 00350 ptable(22) % eht_param(0:3) = (/ -8.97_dp, -5.44_dp, -10.81_dp, z/) 00351 00352 ! Vanadium 00353 ptable(23) % symbol = 'V ' 00354 ptable(23) % name = 'Vanadium' 00355 ptable(23) % number = 23 00356 ptable(23) % amass = 50.9415_dp 00357 ptable(23) % covalent_radius = 1.2200_dp 00358 ptable(23) % vdw_radius = 2.00_dp 00359 ptable(23) % e_conv(0:3) = (/ 8, 12, 3, 0 /) 00360 ptable(23) % eht_param(0:3) = (/ -8.81_dp, -5.52_dp, -11.00_dp, z/) 00361 00362 ! Chromium 00363 ptable(24) % symbol = 'Cr' 00364 ptable(24) % name = 'Chromium' 00365 ptable(24) % number = 24 00366 ptable(24) % amass = 51.9961_dp 00367 ptable(24) % covalent_radius = 1.1800_dp 00368 ptable(24) % vdw_radius = 2.00_dp 00369 ptable(24) % e_conv(0:3) = (/ 7, 12, 5, 0 /) 00370 ptable(24) % eht_param(0:3) = (/ -8.66_dp, -5.24_dp, -11.22_dp, z/) 00371 00372 ! Manganese 00373 ptable(25) % symbol = 'Mn' 00374 ptable(25) % name = 'Manganese' 00375 ptable(25) % number = 25 00376 ptable(25) % amass = 54.938045_dp 00377 ptable(25) % covalent_radius = 1.1700_dp 00378 ptable(25) % vdw_radius = 2.00_dp 00379 ptable(25) % e_conv(0:3) = (/ 8, 12, 5, 0 /) 00380 ptable(25) % eht_param(0:3) = (/ -9.75_dp, -5.89_dp, -11.67_dp, z/) 00381 00382 ! Iron 00383 ptable(26) % symbol = 'Fe' 00384 ptable(26) % name = 'Iron' 00385 ptable(26) % number = 26 00386 ptable(26) % amass = 55.845_dp 00387 ptable(26) % covalent_radius = 1.1700_dp 00388 ptable(26) % vdw_radius = 2.00_dp 00389 ptable(26) % e_conv(0:3) = (/ 8, 12, 6, 0 /) 00390 ptable(26) % eht_param(0:3) = (/ -9.10_dp, -5.32_dp, -12.60_dp, z/) 00391 00392 ! Cobalt 00393 ptable(27) % symbol = 'Co' 00394 ptable(27) % name = 'Cobalt' 00395 ptable(27) % number = 27 00396 ptable(27) % amass = 58.933195_dp 00397 ptable(27) % covalent_radius = 1.1600_dp 00398 ptable(27) % vdw_radius = 2.00_dp 00399 ptable(27) % e_conv(0:3) = (/ 8, 12, 7, 0 /) 00400 ptable(27) % eht_param(0:3) = (/ -9.21_dp, -5.29_dp, -13.18_dp, z/) 00401 00402 ! Nickel 00403 ptable(28) % symbol = 'Ni' 00404 ptable(28) % name = 'Nickel' 00405 ptable(28) % number = 28 00406 ptable(28) % amass = 58.6934_dp 00407 ptable(28) % covalent_radius = 1.1500_dp 00408 ptable(28) % vdw_radius = 1.63_dp 00409 ptable(28) % e_conv(0:3) = (/ 8, 12, 8, 0 /) 00410 ptable(28) % eht_param(0:3) = (/ -9.17_dp, -5.15_dp, -13.49_dp, z/) 00411 00412 ! Copper 00413 ptable(29) % symbol = 'Cu' 00414 ptable(29) % name = 'Copper' 00415 ptable(29) % number = 29 00416 ptable(29) % amass = 63.546_dp 00417 ptable(29) % covalent_radius = 1.1700_dp 00418 ptable(29) % vdw_radius = 1.40_dp 00419 ptable(29) % e_conv(0:3) = (/ 7, 12, 10, 0 /) 00420 ptable(29) % eht_param(0:3) = (/ -11.40_dp, -6.06_dp, -14.00_dp, z/) 00421 00422 ! Zinc 00423 ptable(30) % symbol = 'Zn' 00424 ptable(30) % name = 'Zinc' 00425 ptable(30) % number = 30 00426 ptable(30) % amass = 65.38_dp 00427 ptable(30) % covalent_radius = 1.2500_dp 00428 ptable(30) % vdw_radius = 1.39_dp 00429 ptable(30) % e_conv(0:3) = (/ 8, 12, 10, 0 /) 00430 ptable(30) % eht_param(0:3) = (/ -12.41_dp, -6.53_dp, z, z/) 00431 00432 ! Gallium 00433 ptable(31) % symbol = 'Ga' 00434 ptable(31) % name = 'Gallium' 00435 ptable(31) % number = 31 00436 ptable(31) % amass = 69.723_dp 00437 ptable(31) % covalent_radius = 1.2600_dp 00438 ptable(31) % vdw_radius = 1.87_dp 00439 ptable(31) % e_conv(0:3) = (/ 8, 13, 10, 0 /) 00440 ptable(31) % eht_param(0:3) = (/ -14.58_dp, -6.75_dp, z, z/) 00441 00442 ! Germanium 00443 ptable(32) % symbol = 'Ge' 00444 ptable(32) % name = 'Germanium' 00445 ptable(32) % number = 32 00446 ptable(32) % amass = 72.64_dp 00447 ptable(32) % covalent_radius = 1.2200_dp 00448 ptable(32) % vdw_radius = 2.00_dp 00449 ptable(32) % e_conv(0:3) = (/ 8, 14, 10, 0 /) 00450 ptable(32) % eht_param(0:3) = (/ -16.00_dp, -9.00_dp, z, z/) 00451 00452 ! Arsenic 00453 ptable(33) % symbol = 'As' 00454 ptable(33) % name = 'Arsenic' 00455 ptable(33) % number = 33 00456 ptable(33) % amass = 74.9216_dp 00457 ptable(33) % covalent_radius = 1.2000_dp 00458 ptable(33) % vdw_radius = 1.85_dp 00459 ptable(33) % e_conv(0:3) = (/ 8, 15, 10, 0 /) 00460 ptable(33) % eht_param(0:3) = (/ -16.22_dp, -12.16_dp, z, z/) 00461 00462 ! Selenium 00463 ptable(34) % symbol = 'Se' 00464 ptable(34) % name = 'Selenium' 00465 ptable(34) % number = 34 00466 ptable(34) % amass = 78.96_dp 00467 ptable(34) % covalent_radius = 1.1600_dp 00468 ptable(34) % vdw_radius = 1.90_dp 00469 ptable(34) % e_conv(0:3) = (/ 8, 16, 10, 0 /) 00470 ptable(34) % eht_param(0:3) = (/ -20.50_dp, -14.40_dp, z, z/) 00471 00472 ! Bromine 00473 ptable(35) % symbol = 'Br' 00474 ptable(35) % name = 'Bromine' 00475 ptable(35) % number = 35 00476 ptable(35) % amass = 79.904_dp 00477 ptable(35) % covalent_radius = 1.1400_dp 00478 ptable(35) % vdw_radius = 1.85_dp 00479 ptable(35) % e_conv(0:3) = (/ 8, 17, 10, 0 /) 00480 ptable(35) % eht_param(0:3) = (/ -22.07_dp, -13.10_dp, z, z/) 00481 00482 ! Krypton 00483 ptable(36) % symbol = 'Kr' 00484 ptable(36) % name = 'Krypton' 00485 ptable(36) % number = 36 00486 ptable(36) % amass = 83.798_dp 00487 ptable(36) % covalent_radius = 1.1200_dp 00488 ptable(36) % vdw_radius = 2.02_dp 00489 ptable(36) % e_conv(0:3) = (/ 8, 18, 10, 0 /) 00490 ptable(36) % eht_param(0:3) = (/ z, z, z, z/) 00491 00492 ! Rubidium 00493 ptable(37) % symbol = 'Rb' 00494 ptable(37) % name = 'Rubidium' 00495 ptable(37) % number = 37 00496 ptable(37) % amass = 85.4678_dp 00497 ptable(37) % covalent_radius = 2.1600_dp 00498 ptable(37) % vdw_radius = 2.00_dp 00499 ptable(37) % e_conv(0:3) = (/ 9, 18, 10, 0 /) 00500 ptable(37) % eht_param(0:3) = (/ -4.18_dp, -2.60_dp, z, z/) 00501 00502 ! Strontium 00503 ptable(38) % symbol = 'Sr' 00504 ptable(38) % name = 'Strontium' 00505 ptable(38) % number = 38 00506 ptable(38) % amass = 87.62_dp 00507 ptable(38) % covalent_radius = 1.9100_dp 00508 ptable(38) % vdw_radius = 2.00_dp 00509 ptable(38) % e_conv(0:3) = (/ 10, 18, 10, 0 /) 00510 ptable(38) % eht_param(0:3) = (/ -6.62_dp, -3.92_dp, z, z/) 00511 00512 ! Yttrium 00513 ptable(39) % symbol = 'Y ' 00514 ptable(39) % name = 'Yttrium' 00515 ptable(39) % number = 39 00516 ptable(39) % amass = 88.90585_dp 00517 ptable(39) % covalent_radius = 1.6200_dp 00518 ptable(39) % vdw_radius = 2.00_dp 00519 ptable(39) % e_conv(0:3) = (/ 10, 18, 11, 0 /) 00520 ptable(39) % eht_param(0:3) = (/ z, z, z, z/) 00521 00522 ! Zirconium 00523 ptable(40) % symbol = 'Zr' 00524 ptable(40) % name = 'Zirconium' 00525 ptable(40) % number = 40 00526 ptable(40) % amass = 91.224_dp 00527 ptable(40) % covalent_radius = 1.4500_dp 00528 ptable(40) % vdw_radius = 2.00_dp 00529 ptable(40) % e_conv(0:3) = (/ 10, 18, 12, 0 /) 00530 ptable(40) % eht_param(0:3) = (/ -8.00_dp, -5.40_dp, -10.20_dp, z/) 00531 00532 ! Niobium 00533 ptable(41) % symbol = 'Nb' 00534 ptable(41) % name = 'Niobium' 00535 ptable(41) % number = 41 00536 ptable(41) % amass = 92.90638_dp 00537 ptable(41) % covalent_radius = 1.3400_dp 00538 ptable(41) % vdw_radius = 2.00_dp 00539 ptable(41) % e_conv(0:3) = (/ 9, 18, 14, 0 /) 00540 ptable(41) % eht_param(0:3) = (/ -10.10_dp, -6.86_dp, -12.10_dp, z/) 00541 00542 ! Molybdenum 00543 ptable(42) % symbol = 'Mo' 00544 ptable(42) % name = 'Molybdenum' 00545 ptable(42) % number = 42 00546 ptable(42) % amass = 95.96_dp 00547 ptable(42) % covalent_radius = 1.3000_dp 00548 ptable(42) % vdw_radius = 2.00_dp 00549 ptable(42) % e_conv(0:3) = (/ 9, 18, 15, 0 /) 00550 ptable(42) % eht_param(0:3) = (/ -8.34_dp, -5.25_dp, -10.50_dp, z/) 00551 00552 ! Technetium 00553 ptable(43) % symbol = 'Tc' 00554 ptable(43) % name = 'Technetium' 00555 ptable(43) % number = 43 00556 ptable(43) % amass = 97.9072_dp ! (98) 00557 ptable(43) % covalent_radius = 1.2700_dp 00558 ptable(43) % vdw_radius = 2.00_dp 00559 ptable(43) % e_conv(0:3) = (/10, 18, 15, 0 /) 00560 ptable(43) % eht_param(0:3) = (/ -10.07_dp, -5.40_dp, -12.82_dp, z/) 00561 00562 ! Ruthenium 00563 ptable(44) % symbol = 'Ru' 00564 ptable(44) % name = 'Ruthenium' 00565 ptable(44) % number = 44 00566 ptable(44) % amass = 101.07_dp 00567 ptable(44) % covalent_radius = 1.2500_dp 00568 ptable(44) % vdw_radius = 2.00_dp 00569 ptable(44) % e_conv(0:3) = (/ 9, 18, 17, 0 /) 00570 ptable(44) % eht_param(0:3) = (/ -10.40_dp, -6.87_dp, -14.90_dp, z/) 00571 00572 ! Rhodium 00573 ptable(45) % symbol = 'Rh' 00574 ptable(45) % name = 'Rhodium' 00575 ptable(45) % number = 45 00576 ptable(45) % amass = 102.9055_dp 00577 ptable(45) % covalent_radius = 1.2500_dp 00578 ptable(45) % vdw_radius = 2.00_dp 00579 ptable(45) % e_conv(0:3) = (/ 9, 18, 18, 0 /) 00580 ptable(45) % eht_param(0:3) = (/ -8.09_dp, -4.57_dp, -12.50_dp, z/) 00581 00582 ! Palladium 00583 ptable(46) % symbol = 'Pd' 00584 ptable(46) % name = 'Palladium' 00585 ptable(46) % number = 46 00586 ptable(46) % amass = 106.42_dp 00587 ptable(46) % covalent_radius = 1.2800_dp 00588 ptable(46) % vdw_radius = 1.63_dp 00589 ptable(46) % e_conv(0:3) = (/ 8, 18, 20, 0 /) 00590 ptable(46) % eht_param(0:3) = (/ -7.32_dp, -3.75_dp, -12.02_dp, z/) 00591 00592 ! Silver 00593 ptable(47) % symbol = 'Ag' 00594 ptable(47) % name = 'Silver' 00595 ptable(47) % number = 47 00596 ptable(47) % amass = 107.8682_dp 00597 ptable(47) % covalent_radius = 1.3400_dp 00598 ptable(47) % vdw_radius = 1.72_dp 00599 ptable(47) % e_conv(0:3) = (/ 9, 18, 20, 0 /) 00600 ptable(47) % eht_param(0:3) = (/ z, z, z, z/) 00601 00602 ! Cadmium 00603 ptable(48) % symbol = 'Cd' 00604 ptable(48) % name = 'Cadmium' 00605 ptable(48) % number = 48 00606 ptable(48) % amass = 112.411_dp 00607 ptable(48) % covalent_radius = 1.4800_dp 00608 ptable(48) % vdw_radius = 1.58_dp 00609 ptable(48) % e_conv(0:3) = (/ 10, 18, 20, 0 /) 00610 ptable(48) % eht_param(0:3) = (/ z, z, z, z/) 00611 00612 ! Indium 00613 ptable(49) % symbol = 'In' 00614 ptable(49) % name = 'Indium' 00615 ptable(49) % number = 49 00616 ptable(49) % amass = 114.818_dp 00617 ptable(49) % covalent_radius = 1.4400_dp 00618 ptable(49) % vdw_radius = 1.93_dp 00619 ptable(49) % e_conv(0:3) = (/ 10, 19, 20, 0 /) 00620 ptable(49) % eht_param(0:3) = (/ -12.60_dp, -6.19_dp, z, z/) 00621 00622 ! Tin 00623 ptable(50) % symbol = 'Sn' 00624 ptable(50) % name = 'Tin' 00625 ptable(50) % number = 50 00626 ptable(50) % amass = 118.71_dp 00627 ptable(50) % covalent_radius = 1.4100_dp 00628 ptable(50) % vdw_radius = 2.17_dp 00629 ptable(50) % e_conv(0:3) = (/ 10, 20, 20, 0 /) 00630 ptable(50) % eht_param(0:3) = (/ -16.16_dp, -8.32_dp, z, z/) 00631 00632 ! Antimony 00633 ptable(51) % symbol = 'Sb' 00634 ptable(51) % name = 'Antimony' 00635 ptable(51) % number = 51 00636 ptable(51) % amass = 121.76_dp 00637 ptable(51) % covalent_radius = 1.4000_dp 00638 ptable(51) % vdw_radius = 2.00_dp 00639 ptable(51) % e_conv(0:3) = (/ 10, 21, 20, 0 /) 00640 ptable(51) % eht_param(0:3) = (/ -18.80_dp, -11.70_dp, z, z/) 00641 00642 ! Tellurium 00643 ptable(52) % symbol = 'Te' 00644 ptable(52) % name = 'Tellurium' 00645 ptable(52) % number = 52 00646 ptable(52) % amass = 127.6_dp 00647 ptable(52) % covalent_radius = 1.3600_dp 00648 ptable(52) % vdw_radius = 2.06_dp 00649 ptable(52) % e_conv(0:3) = (/ 10, 22, 20, 0 /) 00650 ptable(52) % eht_param(0:3) = (/ -20.80_dp, -13.20_dp, z, z/) 00651 00652 ! Iodine 00653 ptable(53) % symbol = 'I ' 00654 ptable(53) % name = 'Iodine' 00655 ptable(53) % number = 53 00656 ptable(53) % amass = 126.90447_dp 00657 ptable(53) % covalent_radius = 1.3300_dp 00658 ptable(53) % vdw_radius = 1.98_dp 00659 ptable(53) % e_conv(0:3) = (/ 10, 23, 20, 0 /) 00660 ptable(53) % eht_param(0:3) = (/ -18.00_dp, -12.70_dp, z, z/) 00661 00662 ! Xenon 00663 ptable(54) % symbol = 'Xe' 00664 ptable(54) % name = 'Xenon' 00665 ptable(54) % number = 54 00666 ptable(54) % amass = 131.293_dp 00667 ptable(54) % covalent_radius = 1.3100_dp 00668 ptable(54) % vdw_radius = 2.16_dp 00669 ptable(54) % e_conv(0:3) = (/ 10, 24, 20, 0 /) 00670 ptable(54) % eht_param(0:3) = (/ z, z, z, z/) 00671 00672 ! Cesium 00673 ptable(55) % symbol = 'Cs' 00674 ptable(55) % name = 'Cesium' 00675 ptable(55) % number = 55 00676 ptable(55) % amass = 132.9054519_dp 00677 ptable(55) % covalent_radius = 2.3500_dp 00678 ptable(55) % vdw_radius = 2.00_dp 00679 ptable(55) % e_conv(0:3) = (/ 11, 24, 20, 0 /) 00680 ptable(55) % eht_param(0:3) = (/ -3.88_dp, -2.49_dp, z, z/) 00681 00682 ! Barium 00683 ptable(56) % symbol = 'Ba' 00684 ptable(56) % name = 'Barium' 00685 ptable(56) % number = 56 00686 ptable(56) % amass = 137.327_dp 00687 ptable(56) % covalent_radius = 1.9800_dp 00688 ptable(56) % vdw_radius = 2.00_dp 00689 ptable(56) % e_conv(0:3) = (/ 12, 24, 20, 0 /) 00690 ptable(56) % eht_param(0:3) = (/ z, z, z, z/) 00691 00692 ! Lanthanum 00693 ptable(57) % symbol = 'La' 00694 ptable(57) % name = 'Lanthanum' 00695 ptable(57) % number = 57 00696 ptable(57) % amass = 138.90547_dp 00697 ptable(57) % covalent_radius = 1.6900_dp 00698 ptable(57) % vdw_radius = 2.00_dp 00699 ptable(57) % e_conv(0:3) = (/ 12, 24, 21, 0 /) 00700 ptable(57) % eht_param(0:3) = (/ -7.67_dp, -5.01_dp, -8.21_dp, z/) 00701 00702 ! Cerium 00703 ptable(58) % symbol = 'Ce' 00704 ptable(58) % name = 'Cerium' 00705 ptable(58) % number = 58 00706 ptable(58) % amass = 140.116_dp 00707 ptable(58) % covalent_radius = 1.6500_dp 00708 ptable(58) % vdw_radius = 2.00_dp 00709 ptable(58) % e_conv(0:3) = (/ 12, 24, 21, 1 /) 00710 ptable(58) % eht_param(0:3) = (/ z, z, z, z/) 00711 00712 ! Praseodymium 00713 ptable(59) % symbol = 'Pr' 00714 ptable(59) % name = 'Praseodymium' 00715 ptable(59) % number = 59 00716 ptable(59) % amass = 140.90765_dp 00717 ptable(59) % covalent_radius = 1.6500_dp 00718 ptable(59) % vdw_radius = 2.00_dp 00719 ptable(59) % e_conv(0:3) = (/ 12, 24, 20, 3 /) 00720 ptable(59) % eht_param(0:3) = (/ z, z, z, z/) 00721 00722 ! Neodymium 00723 ptable(60) % symbol = 'Nd' 00724 ptable(60) % name = 'Neodymium' 00725 ptable(60) % number = 60 00726 ptable(60) % amass = 144.242_dp 00727 ptable(60) % covalent_radius = 1.6400_dp 00728 ptable(60) % vdw_radius = 2.00_dp 00729 ptable(60) % e_conv(0:3) = (/ 12, 24, 20, 4 /) 00730 ptable(60) % eht_param(0:3) = (/ z, z, z, z/) 00731 00732 ! Promethium 00733 ptable(61) % symbol = 'Pm' 00734 ptable(61) % name = 'Promethium' 00735 ptable(61) % number = 61 00736 ptable(61) % amass = 144.9127_dp ! (145) 00737 ptable(61) % covalent_radius = 1.6300_dp 00738 ptable(61) % vdw_radius = 2.00_dp 00739 ptable(61) % e_conv(0:3) = (/ 12, 24, 20, 5 /) 00740 ptable(61) % eht_param(0:3) = (/ z, z, z, z/) 00741 00742 ! Samarium 00743 ptable(62) % symbol = 'Sm' 00744 ptable(62) % name = 'Samarium' 00745 ptable(62) % number = 62 00746 ptable(62) % amass = 150.36_dp 00747 ptable(62) % covalent_radius = 1.6200_dp 00748 ptable(62) % vdw_radius = 2.00_dp 00749 ptable(62) % e_conv(0:3) = (/ 12, 24, 20, 6 /) 00750 ptable(62) % eht_param(0:3) = (/ -4.86_dp, -4.86_dp, -6.06_dp, -11.28_dp/) 00751 00752 ! Europium 00753 ptable(63) % symbol = 'Eu' 00754 ptable(63) % name = 'Europium' 00755 ptable(63) % number = 63 00756 ptable(63) % amass = 151.964_dp 00757 ptable(63) % covalent_radius = 1.8500_dp 00758 ptable(63) % vdw_radius = 2.00_dp 00759 ptable(63) % e_conv(0:3) = (/ 12, 24, 20, 7 /) 00760 ptable(63) % eht_param(0:3) = (/ z, z, z, z/) 00761 00762 ! Gadolinium 00763 ptable(64) % symbol = 'Gd' 00764 ptable(64) % name = 'Gadolinium' 00765 ptable(64) % number = 64 00766 ptable(64) % amass = 157.25_dp 00767 ptable(64) % covalent_radius = 1.6100_dp 00768 ptable(64) % vdw_radius = 2.00_dp 00769 ptable(64) % e_conv(0:3) = (/ 12, 24, 21, 7 /) 00770 ptable(64) % eht_param(0:3) = (/ z, z, z, z/) 00771 00772 ! Terbium 00773 ptable(65) % symbol = 'Tb' 00774 ptable(65) % name = 'Terbium' 00775 ptable(65) % number = 65 00776 ptable(65) % amass = 158.92535_dp 00777 ptable(65) % covalent_radius = 1.5900_dp 00778 ptable(65) % vdw_radius = 2.00_dp 00779 ptable(65) % e_conv(0:3) = (/ 12, 24, 20, 9 /) 00780 ptable(65) % eht_param(0:3) = (/ z, z, z, z/) 00781 00782 ! Dysprosium 00783 ptable(66) % symbol = 'Dy' 00784 ptable(66) % name = 'Dysprosium' 00785 ptable(66) % number = 66 00786 ptable(66) % amass = 162.5_dp 00787 ptable(66) % covalent_radius = 1.5900_dp 00788 ptable(66) % vdw_radius = 2.00_dp 00789 ptable(66) % e_conv(0:3) = (/ 12, 24, 20, 10 /) 00790 ptable(66) % eht_param(0:3) = (/ z, z, z, z/) 00791 00792 ! Holmium 00793 ptable(67) % symbol = 'Ho' 00794 ptable(67) % name = 'Holmium' 00795 ptable(67) % number = 67 00796 ptable(67) % amass = 164.93032_dp 00797 ptable(67) % covalent_radius = 1.5800_dp 00798 ptable(67) % vdw_radius = 2.00_dp 00799 ptable(67) % e_conv(0:3) = (/ 12, 24, 20, 11 /) 00800 ptable(67) % eht_param(0:3) = (/ z, z, z, z/) 00801 00802 ! Erbium 00803 ptable(68) % symbol = 'Er' 00804 ptable(68) % name = 'Erbium' 00805 ptable(68) % number = 68 00806 ptable(68) % amass = 167.259_dp 00807 ptable(68) % covalent_radius = 1.5700_dp 00808 ptable(68) % vdw_radius = 2.00_dp 00809 ptable(68) % e_conv(0:3) = (/ 12, 24, 20, 12 /) 00810 ptable(68) % eht_param(0:3) = (/ z, z, z, z/) 00811 00812 ! Thulium 00813 ptable(69) % symbol = 'Tm' 00814 ptable(69) % name = 'Thulium' 00815 ptable(69) % number = 69 00816 ptable(69) % amass = 168.93421_dp 00817 ptable(69) % covalent_radius = 1.5600_dp 00818 ptable(69) % vdw_radius = 2.00_dp 00819 ptable(69) % e_conv(0:3) = (/ 12, 24, 20, 13 /) 00820 ptable(69) % eht_param(0:3) = (/ z, z, z, z/) 00821 00822 ! Ytterbium 00823 ptable(70) % symbol = 'Yb' 00824 ptable(70) % name = 'Ytterbium' 00825 ptable(70) % number = 70 00826 ptable(70) % amass = 173.054_dp 00827 ptable(70) % covalent_radius = 1.5600_dp 00828 ptable(70) % vdw_radius = 2.00_dp 00829 ptable(70) % e_conv(0:3) = (/ 12, 24, 20, 14 /) 00830 ptable(70) % eht_param(0:3) = (/ -5.35_dp, -5.35_dp, -5.21_dp, & 00831 -13.86_dp/) 00832 00833 ! Lutetium 00834 ptable(71) % symbol = 'Lu' 00835 ptable(71) % name = 'Lutetium' 00836 ptable(71) % number = 71 00837 ptable(71) % amass = 174.9668_dp 00838 ptable(71) % covalent_radius = 1.5600_dp 00839 ptable(71) % vdw_radius = 2.00_dp 00840 ptable(71) % e_conv(0:3) = (/ 12, 24, 21, 14 /) 00841 ptable(71) % eht_param(0:3) = (/ -6.05_dp, -6.05_dp, -5.12_dp, -22.40_dp/) 00842 00843 ! Hafnium 00844 ptable(72) % symbol = 'Hf' 00845 ptable(72) % name = 'Hafnium' 00846 ptable(72) % number = 72 00847 ptable(72) % amass = 178.49_dp 00848 ptable(72) % covalent_radius = 1.4400_dp 00849 ptable(72) % vdw_radius = 2.00_dp 00850 ptable(72) % e_conv(0:3) = (/ 12, 24, 22, 14 /) 00851 ptable(72) % eht_param(0:3) = (/ z, z, z, z/) 00852 00853 ! Tantalum 00854 ptable(73) % symbol = 'Ta' 00855 ptable(73) % name = 'Tantalum' 00856 ptable(73) % number = 73 00857 ptable(73) % amass = 180.94788_dp 00858 ptable(73) % covalent_radius = 1.3400_dp 00859 ptable(73) % vdw_radius = 2.00_dp 00860 ptable(73) % e_conv(0:3) = (/ 12, 24, 23, 14 /) 00861 ptable(73) % eht_param(0:3) = (/ -10.10_dp, -6.86_dp, -12.10_dp, z/) 00862 00863 ! Tungsten 00864 ptable(74) % symbol = 'W ' 00865 ptable(74) % name = 'Tungsten' 00866 ptable(74) % number = 74 00867 ptable(74) % amass = 183.84_dp 00868 ptable(74) % covalent_radius = 1.3000_dp 00869 ptable(74) % vdw_radius = 2.00_dp 00870 ptable(74) % e_conv(0:3) = (/ 12, 24, 24, 14 /) 00871 ptable(74) % eht_param(0:3) = (/ -8.26_dp, -5.17_dp, -10.37_dp, z/) 00872 00873 ! Rhenium 00874 ptable(75) % symbol = 'Re' 00875 ptable(75) % name = 'Rhenium' 00876 ptable(75) % number = 75 00877 ptable(75) % amass = 186.207_dp 00878 ptable(75) % covalent_radius = 1.2800_dp 00879 ptable(75) % vdw_radius = 2.00_dp 00880 ptable(75) % e_conv(0:3) = (/ 12, 24, 25, 14 /) 00881 ptable(75) % eht_param(0:3) = (/ -9.36_dp, -5.96_dp, -12.66_dp, z/) 00882 00883 ! Osmium 00884 ptable(76) % symbol = 'Os' 00885 ptable(76) % name = 'Osmium' 00886 ptable(76) % number = 76 00887 ptable(76) % amass = 190.23_dp 00888 ptable(76) % covalent_radius = 1.2600_dp 00889 ptable(76) % vdw_radius = 2.00_dp 00890 ptable(76) % e_conv(0:3) = (/ 12, 24, 26, 14 /) 00891 ptable(76) % eht_param(0:3) = (/ -8.17_dp, -4.81_dp, -11.84_dp, z/) 00892 00893 ! Iridium 00894 ptable(77) % symbol = 'Ir' 00895 ptable(77) % name = 'Iridium' 00896 ptable(77) % number = 77 00897 ptable(77) % amass = 192.217_dp 00898 ptable(77) % covalent_radius = 1.2700_dp 00899 ptable(77) % vdw_radius = 2.00_dp 00900 ptable(77) % e_conv(0:3) = (/ 12, 24, 27, 14 /) 00901 ptable(77) % eht_param(0:3) = (/ -11.36_dp, -4.50_dp, -12.17_dp, z/) 00902 00903 ! Platinum 00904 ptable(78) % symbol = 'Pt' 00905 ptable(78) % name = 'Platinum' 00906 ptable(78) % number = 78 00907 ptable(78) % amass = 195.084_dp 00908 ptable(78) % covalent_radius = 1.3000_dp 00909 ptable(78) % vdw_radius = 1.72_dp 00910 ptable(78) % e_conv(0:3) = (/ 11, 24, 29, 14 /) 00911 ptable(78) % eht_param(0:3) = (/ -9.077_dp, -5.475_dp, -12.59_dp, z/) 00912 00913 ! Gold 00914 ptable(79) % symbol = 'Au' 00915 ptable(79) % name = 'Gold' 00916 ptable(79) % number = 79 00917 ptable(79) % amass = 196.966569_dp 00918 ptable(79) % covalent_radius = 1.3400_dp 00919 ptable(79) % vdw_radius = 1.66_dp 00920 ptable(79) % e_conv(0:3) = (/ 11, 24, 30, 14 /) 00921 ptable(79) % eht_param(0:3) = (/ -10.92_dp, -5.55_dp, -15.076_dp, z/) 00922 00923 ! Mercury 00924 ptable(80) % symbol = 'Hg' 00925 ptable(80) % name = 'Mercury' 00926 ptable(80) % number = 80 00927 ptable(80) % amass = 200.59_dp 00928 ptable(80) % covalent_radius = 1.4900_dp 00929 ptable(80) % vdw_radius = 1.55_dp 00930 ptable(80) % e_conv(0:3) = (/ 12, 24, 30, 14 /) 00931 ptable(80) % eht_param(0:3) = (/ -13.68_dp, -8.47_dp, -17.50_dp, z/) 00932 00933 ! Thallium 00934 ptable(81) % symbol = 'Tl' 00935 ptable(81) % name = 'Thallium' 00936 ptable(81) % number = 81 00937 ptable(81) % amass = 204.3833_dp 00938 ptable(81) % covalent_radius = 1.4800_dp 00939 ptable(81) % vdw_radius = 1.96_dp 00940 ptable(81) % e_conv(0:3) = (/ 12, 25, 30, 14 /) 00941 ptable(81) % eht_param(0:3) = (/ -11.60_dp, -5.80_dp, z, z/) 00942 00943 ! Lead 00944 ptable(82) % symbol = 'Pb' 00945 ptable(82) % name = 'Lead' 00946 ptable(82) % number = 82 00947 ptable(82) % amass = 207.2_dp 00948 ptable(82) % covalent_radius = 1.4700_dp 00949 ptable(82) % vdw_radius = 2.02_dp 00950 ptable(82) % e_conv(0:3) = (/ 12, 26, 30, 14 /) 00951 ptable(82) % eht_param(0:3) = (/ -15.70_dp, -8.00_dp, z, z/) 00952 00953 ! Bismuth 00954 ptable(83) % symbol = 'Bi' 00955 ptable(83) % name = 'Bismuth' 00956 ptable(83) % number = 83 00957 ptable(83) % amass = 208.9804_dp 00958 ptable(83) % covalent_radius = 1.4600_dp 00959 ptable(83) % vdw_radius = 2.00_dp 00960 ptable(83) % e_conv(0:3) = (/ 12, 27, 30, 14 /) 00961 ptable(83) % eht_param(0:3) = (/ -15.19_dp, -7.79_dp, z, z/) 00962 00963 ! Polonium 00964 ptable(84) % symbol = 'Po' 00965 ptable(84) % name = 'Polonium' 00966 ptable(84) % number = 84 00967 ptable(84) % amass = 208.9824_dp ! (209) 00968 ptable(84) % covalent_radius = 1.4600_dp 00969 ptable(84) % vdw_radius = 2.00_dp 00970 ptable(84) % e_conv(0:3) = (/ 12, 28, 30, 14 /) 00971 ptable(84) % eht_param(0:3) = (/ z, z, z, z/) 00972 00973 ! Astatine 00974 ptable(85) % symbol = 'At' 00975 ptable(85) % name = 'Astatine' 00976 ptable(85) % number = 85 00977 ptable(85) % amass = 209.9871_dp ! (210) 00978 ptable(85) % covalent_radius = 1.4500_dp 00979 ptable(85) % vdw_radius = 2.00_dp 00980 ptable(85) % e_conv(0:3) = (/ 12, 29, 30, 14 /) 00981 ptable(85) % eht_param(0:3) = (/ z, z, z, z/) 00982 00983 ! Radon 00984 ptable(86) % symbol = 'Rn' 00985 ptable(86) % name = 'Radon' 00986 ptable(86) % number = 86 00987 ptable(86) % amass = 222.0176_dp ! (222) 00988 ptable(86) % covalent_radius = 1.50_dp 00989 ptable(86) % vdw_radius = 2.00_dp 00990 ptable(86) % e_conv(0:3) = (/ 12, 30, 30, 14 /) 00991 ptable(86) % eht_param(0:3) = (/ z, z, z, z/) 00992 00993 ! Francium 00994 ptable(87) % symbol = 'Fr' 00995 ptable(87) % name = 'Francium' 00996 ptable(87) % number = 87 00997 ptable(87) % amass = 223.0197_dp ! (223) 00998 ptable(87) % covalent_radius = 1.50_dp 00999 ptable(87) % vdw_radius = 2.00_dp 01000 ptable(87) % e_conv(0:3) = (/ 13, 30, 30, 14 /) 01001 ptable(87) % eht_param(0:3) = (/ z, z, z, z/) 01002 01003 ! Radium 01004 ptable(88) % symbol = 'Ra' 01005 ptable(88) % name = 'Radium' 01006 ptable(88) % number = 88 01007 ptable(88) % amass = 226.0254_dp ! (226) 01008 ptable(88) % covalent_radius = 1.90_dp 01009 ptable(88) % vdw_radius = 2.00_dp 01010 ptable(88) % e_conv(0:3) = (/ 14, 30, 30, 14 /) 01011 ptable(88) % eht_param(0:3) = (/ z, z, z, z/) 01012 01013 ! Actinium 01014 ptable(89) % symbol = 'Ac' 01015 ptable(89) % name = 'Actinium' 01016 ptable(89) % number = 89 01017 ptable(89) % amass = 227.0278_dp ! (227) 01018 ptable(89) % covalent_radius = 1.88_dp 01019 ptable(89) % vdw_radius = 2.00_dp 01020 ptable(89) % e_conv(0:3) = (/ 14, 30, 31, 14 /) 01021 ptable(89) % eht_param(0:3) = (/ z, z, z, z/) 01022 01023 ! Thorium 01024 ptable(90) % symbol = 'Th' 01025 ptable(90) % name = 'Thorium' 01026 ptable(90) % number = 90 01027 ptable(90) % amass = 232.03806_dp 01028 ptable(90) % covalent_radius = 1.6500_dp 01029 ptable(90) % vdw_radius = 2.00_dp 01030 ptable(90) % e_conv(0:3) = (/ 14, 30, 32, 14 /) 01031 ptable(90) % eht_param(0:3) = (/ -5.39_dp, -5.39_dp, -10.11_dp, -9.64_dp/) 01032 01033 ! Proctactinium 01034 ptable(91) % symbol = 'Pa' 01035 ptable(91) % name = 'Proctactinium' 01036 ptable(91) % number = 91 01037 ptable(91) % amass = 231.03588_dp 01038 ptable(91) % covalent_radius = 1.61_dp 01039 ptable(91) % vdw_radius = 2.00_dp 01040 ptable(91) % e_conv(0:3) = (/ 14, 30, 31, 16 /) 01041 ptable(91) % eht_param(0:3) = (/ z, z, z, z/) 01042 01043 ! Uranium 01044 ptable(92) % symbol = 'U ' 01045 ptable(92) % name = 'Uranium' 01046 ptable(92) % number = 92 01047 ptable(92) % amass = 238.02891_dp 01048 ptable(92) % covalent_radius = 1.4200_dp 01049 ptable(92) % vdw_radius = 1.86_dp 01050 ptable(92) % e_conv(0:3) = (/ 14, 30, 31, 17 /) 01051 ptable(92) % eht_param(0:3) = (/ -5.50_dp, -5.50_dp, -9.19_dp, -10.62_dp/) 01052 01053 ! Neptunium 01054 ptable(93) % symbol = 'Np' 01055 ptable(93) % name = 'Neptunium' 01056 ptable(93) % number = 93 01057 ptable(93) % amass = 237.0482_dp ! (237) 01058 ptable(93) % covalent_radius = 1.55_dp 01059 ptable(93) % vdw_radius = 2.00_dp 01060 ptable(93) % e_conv(0:3) = (/ 14, 30, 31, 18 /) 01061 ptable(93) % eht_param(0:3) = (/ z, z, z, z/) 01062 01063 ! Plutonium 01064 ptable(94) % symbol = 'Pu' 01065 ptable(94) % name = 'Plutonium' 01066 ptable(94) % number = 94 01067 ptable(94) % amass = 244.0642_dp ! (244) 01068 ptable(94) % covalent_radius = 1.53_dp 01069 ptable(94) % vdw_radius = 2.00_dp 01070 ptable(94) % e_conv(0:3) = (/ 14, 30, 30, 20 /) 01071 ptable(94) % eht_param(0:3) = (/ z, z, z, z/) 01072 01073 ! Americum 01074 ptable(95) % symbol = 'Am' 01075 ptable(95) % name = 'Americum' 01076 ptable(95) % number = 95 01077 ptable(95) % amass = 243.0614_dp ! (243) 01078 ptable(95) % covalent_radius = 1.51_dp 01079 ptable(95) % vdw_radius = 2.00_dp 01080 ptable(95) % e_conv(0:3) = (/ 14, 30, 30, 21 /) 01081 ptable(95) % eht_param(0:3) = (/ z, z, z, z/) 01082 01083 ! Curium 01084 ptable(96) % symbol = 'Cm' 01085 ptable(96) % name = 'Curium' 01086 ptable(96) % number = 96 01087 ptable(96) % amass = 247.0704_dp ! (247) 01088 ptable(96) % covalent_radius = 0.99_dp 01089 ptable(96) % vdw_radius = 2.00_dp 01090 ptable(96) % e_conv(0:3) = (/ 14, 30, 31, 21 /) 01091 ptable(96) % eht_param(0:3) = (/ z, z, z, z/) 01092 01093 ! Berkelium 01094 ptable(97) % symbol = 'Bk' 01095 ptable(97) % name = 'Berkelium' 01096 ptable(97) % number = 97 01097 ptable(97) % amass = 247.0703_dp ! (247) 01098 ptable(97) % covalent_radius = 1.54_dp 01099 ptable(97) % vdw_radius = 2.00_dp 01100 ptable(97) % e_conv(0:3) = (/ 14, 30, 30, 23 /) 01101 ptable(97) % eht_param(0:3) = (/ z, z, z, z/) 01102 01103 ! Californium 01104 ptable(98) % symbol = 'Cf' 01105 ptable(98) % name = 'Californium' 01106 ptable(98) % number = 98 01107 ptable(98) % amass = 251.0796_dp ! (251) 01108 ptable(98) % covalent_radius = 1.83_dp 01109 ptable(98) % vdw_radius = 2.00_dp 01110 ptable(98) % e_conv(0:3) = (/ 14, 30, 30, 24 /) 01111 ptable(98) % eht_param(0:3) = (/ z, z, z, z/) 01112 01113 ! Einsteinium 01114 ptable(99) % symbol = 'Es' 01115 ptable(99) % name = 'Einsteinium' 01116 ptable(99) % number = 99 01117 ptable(99) % amass = 252.083_dp ! (252) 01118 ptable(99) % covalent_radius = 1.50_dp 01119 ptable(99) % vdw_radius = 2.00_dp 01120 ptable(99) % e_conv(0:3) = (/ 14, 30, 30, 25 /) 01121 ptable(99) % eht_param(0:3) = (/ z, z, z, z/) 01122 01123 ! Fermium 01124 ptable(100) % symbol = 'Fm' 01125 ptable(100) % name = 'Fermium' 01126 ptable(100) % number = 100 01127 ptable(100) % amass = 257.0951_dp ! (257) 01128 ptable(100) % covalent_radius = 1.50_dp 01129 ptable(100) % vdw_radius = 2.00_dp 01130 ptable(100) % e_conv(0:3) = (/ 14, 30, 30, 26 /) 01131 ptable(100) % eht_param(0:3) = (/ z, z, z, z/) 01132 01133 ! Mendelevium 01134 ptable(101) % symbol = 'Md' 01135 ptable(101) % name = 'Mendelevium' 01136 ptable(101) % number = 101 01137 ptable(101) % amass = 258.0984_dp ! (258) 01138 ptable(101) % covalent_radius = 1.50_dp 01139 ptable(101) % vdw_radius = 2.00_dp 01140 ptable(101) % e_conv(0:3) = (/ 14, 30, 30, 27 /) 01141 ptable(101) % eht_param(0:3) = (/ z, z, z, z/) 01142 01143 ! Nobelium 01144 ptable(102) % symbol = 'No' 01145 ptable(102) % name = 'Nobelium' 01146 ptable(102) % number = 102 01147 ptable(102) % amass = 259.101_dp ! (259) 01148 ptable(102) % covalent_radius = 1.50_dp 01149 ptable(102) % vdw_radius = 2.00_dp 01150 ptable(102) % e_conv(0:3) = (/ 14, 30, 30, 28 /) 01151 ptable(102) % eht_param(0:3) = (/ z, z, z, z/) 01152 01153 ! Lawrencium 01154 ptable(103) % symbol = 'Lr' 01155 ptable(103) % name = 'Lawrencium' 01156 ptable(103) % number = 103 01157 ptable(103) % amass = 262.1096_dp ! (262) 01158 ptable(103) % covalent_radius = 1.50_dp 01159 ptable(103) % vdw_radius = 2.00_dp 01160 ptable(103) % e_conv(0:3) = (/ 14, 31, 30, 28 /) 01161 ptable(103) % eht_param(0:3) = (/ z, z, z, z/) 01162 01163 ! Rutherfordium 01164 ptable(104) % symbol = 'Rf' 01165 ptable(104) % name = 'Rutherfordium' 01166 ptable(104) % number = 104 01167 ptable(104) % amass = 267.122_dp ! (267) 01168 ptable(104) % covalent_radius = 1.50_dp 01169 ptable(104) % vdw_radius = 2.00_dp 01170 ptable(104) % e_conv(0:3) = (/ 14, 30, 32, 28 /) 01171 ptable(104) % eht_param(0:3) = (/ z, z, z, z/) 01172 01173 ! Dubnium 01174 ptable(105) % symbol = 'Db' 01175 ptable(105) % name = 'Dubnium' 01176 ptable(105) % number = 105 01177 ptable(105) % amass = 268.125_dp ! (268) 01178 ptable(105) % covalent_radius = 1.50_dp 01179 ptable(105) % vdw_radius = 2.00_dp 01180 ptable(105) % e_conv(0:3) = (/ 14, 30, 33, 28 /) 01181 ptable(105) % eht_param(0:3) = (/ z, z, z, z/) 01182 01183 ! Seaborgium 01184 ptable(106) % symbol = 'Sg' 01185 ptable(106) % name = 'Seaborgium' 01186 ptable(106) % number = 106 01187 ptable(106) % amass = 271.133_dp ! (271) 01188 ptable(106) % covalent_radius = 1.50_dp 01189 ptable(106) % vdw_radius = 2.00_dp 01190 ptable(106) % e_conv(0:3) = (/ 14, 30, 34, 28 /) 01191 ptable(106) % eht_param(0:3) = (/ z, z, z, z/) 01192 01193 ! Bohrium 01194 ptable(107) % symbol = 'Bh' 01195 ptable(107) % name = 'Bohrium' 01196 ptable(107) % number = 107 01197 ptable(107) % amass = 272.0_dp ! (272) 01198 ptable(107) % covalent_radius = 1.50_dp 01199 ptable(107) % vdw_radius = 2.00_dp 01200 ptable(107) % e_conv(0:3) = (/ 14, 30, 35, 28 /) 01201 ptable(107) % eht_param(0:3) = (/ z, z, z, z/) 01202 01203 ! Hassium 01204 ptable(108) % symbol = 'Hs' 01205 ptable(108) % name = 'Hassium' 01206 ptable(108) % number = 108 01207 ptable(108) % amass = 277.15_dp ! (277) 01208 ptable(108) % covalent_radius = 1.50_dp 01209 ptable(108) % vdw_radius = 2.00_dp 01210 ptable(108) % e_conv(0:3) = (/ 14, 30, 36, 28 /) 01211 ptable(108) % eht_param(0:3) = (/ z, z, z, z/) 01212 01213 ! Meitnerium 01214 ptable(109) % symbol = 'Mt' 01215 ptable(109) % name = 'Meitnerium' 01216 ptable(109) % number = 109 01217 ptable(109) % amass = 276.151_dp ! (276) 01218 ptable(109) % covalent_radius = 1.50_dp 01219 ptable(109) % vdw_radius = 2.00_dp 01220 ptable(109) % e_conv(0:3) = (/ 14, 30, 37, 28 /) 01221 ptable(109) % eht_param(0:3) = (/ z, z, z, z/) 01222 01223 ! Darmstadtium 01224 ptable(110) % symbol = 'Ds' 01225 ptable(110) % name = 'Darmstadtium' 01226 ptable(110) % number = 110 01227 ptable(110) % amass = 281.162_dp ! (281) 01228 ptable(110) % covalent_radius = 1.50_dp 01229 ptable(110) % vdw_radius = 2.00_dp 01230 ptable(110) % e_conv(0:3) = (/ 13, 30, 39, 28 /) 01231 ptable(110) % eht_param(0:3) = (/ z, z, z, z/) 01232 01233 ! Roentgenium 01234 ptable(111) % symbol = 'Rg' 01235 ptable(111) % name = 'Roentgenium' 01236 ptable(111) % number = 111 01237 ptable(111) % amass = 280.164_dp ! (280) 01238 ptable(111) % covalent_radius = 1.50_dp 01239 ptable(111) % vdw_radius = 2.00_dp 01240 ptable(111) % e_conv(0:3) = (/ 13, 30, 40, 28 /) 01241 ptable(111) % eht_param(0:3) = (/ z, z, z, z/) 01242 01243 ! Copernicium 01244 ptable(112) % symbol = 'Cn' 01245 ptable(112) % name = 'Copernicium' 01246 ptable(112) % number = 112 01247 ptable(112) % amass = 285.174_dp ! (285) 01248 ptable(112) % covalent_radius = 1.50_dp 01249 ptable(112) % vdw_radius = 2.00_dp 01250 ptable(112) % e_conv(0:3) = (/ 14, 30, 40, 28 /) 01251 ptable(112) % eht_param(0:3) = (/ z, z, z, z/) 01252 01253 ! Ununtrium 01254 ptable(113) % symbol = 'Uut' 01255 ptable(113) % name = 'Ununtrium' 01256 ptable(113) % number = 113 01257 ptable(113) % amass = 284.178_dp ! (284) 01258 ptable(113) % covalent_radius = 1.50_dp 01259 ptable(113) % vdw_radius = 2.00_dp 01260 ptable(113) % e_conv(0:3) = (/ 14, 31, 40, 28 /) 01261 ptable(113) % eht_param(0:3) = (/ z, z, z, z/) 01262 01263 ! Ununquadium 01264 ptable(114) % symbol = 'Uuq' 01265 ptable(114) % name = 'Ununquadium' 01266 ptable(114) % number = 114 01267 ptable(114) % amass = 289.189_dp ! (289) 01268 ptable(114) % covalent_radius = 1.50_dp 01269 ptable(114) % vdw_radius = 2.00_dp 01270 ptable(114) % e_conv(0:3) = (/ 14, 32, 40, 28 /) 01271 ptable(114) % eht_param(0:3) = (/ z, z, z, z/) 01272 01273 ! Ununpentium 01274 ptable(115) % symbol = 'Uup' 01275 ptable(115) % name = 'Ununpentium' 01276 ptable(115) % number = 115 01277 ptable(115) % amass = 288.192_dp ! (288) 01278 ptable(115) % covalent_radius = 1.50_dp 01279 ptable(115) % vdw_radius = 2.00_dp 01280 ptable(115) % e_conv(0:3) = (/ 14, 33, 40, 28 /) 01281 ptable(115) % eht_param(0:3) = (/ z, z, z, z/) 01282 01283 ! Ununhexium 01284 ptable(116) % symbol = 'Uuh' 01285 ptable(116) % name = 'Ununhexium' 01286 ptable(116) % number = 116 01287 ptable(116) % amass = 293.0_dp ! (293) 01288 ptable(116) % covalent_radius = 1.50_dp 01289 ptable(116) % vdw_radius = 2.00_dp 01290 ptable(116) % e_conv(0:3) = (/ 14, 34, 40, 28 /) 01291 ptable(116) % eht_param(0:3) = (/ z, z, z, z/) 01292 01293 ! Ununseptium 01294 ptable(117) % symbol = 'Uus' 01295 ptable(117) % name = 'Ununseptium' 01296 ptable(117) % number = 117 01297 ptable(117) % amass = 294.0_dp ! (294) 01298 ptable(117) % covalent_radius = 1.50_dp 01299 ptable(117) % vdw_radius = 2.00_dp 01300 ptable(117) % e_conv(0:3) = (/ 14, 35, 40, 28 /) 01301 ptable(117) % eht_param(0:3) = (/ z, z, z, z/) 01302 01303 ! Ununoctium 01304 ptable(118) % symbol = 'Uuo' 01305 ptable(118) % name = 'Ununoctium' 01306 ptable(118) % number = 118 01307 ptable(118) % amass = 294.0_dp ! (294) 01308 ptable(118) % covalent_radius = 1.50_dp 01309 ptable(118) % vdw_radius = 2.00_dp 01310 ptable(118) % e_conv(0:3) = (/ 14, 36, 40, 28 /) 01311 ptable(118) % eht_param(0:3) = (/ z, z, z, z/) 01312 01313 #if defined(__USE_LEGACY_WEIGHTS) 01314 ptable(1) % amass = 1.00797_dp 01315 ptable(2) % amass = 4.00260_dp 01316 ptable(3) % amass = 6.93900_dp 01317 ptable(4) % amass = 9.01220_dp 01318 ptable(5) % amass = 10.81100_dp 01319 ptable(6) % amass = 12.01115_dp 01320 ptable(7) % amass = 14.00670_dp 01321 ptable(8) % amass = 15.99940_dp 01322 ptable(9) % amass = 18.99840_dp 01323 ptable(10) % amass = 20.18300_dp 01324 ptable(11) % amass = 22.98980_dp 01325 ptable(12) % amass = 24.31200_dp 01326 ptable(13) % amass = 26.98153_dp 01327 ptable(14) % amass = 28.08600_dp 01328 ptable(15) % amass = 30.97380_dp 01329 ptable(16) % amass = 32.06400_dp 01330 ptable(17) % amass = 35.45300_dp 01331 ptable(18) % amass = 39.94800_dp 01332 ptable(19) % amass = 39.10200_dp 01333 ptable(20) % amass = 40.08000_dp 01334 ptable(21) % amass = 44.95600_dp 01335 ptable(22) % amass = 47.90000_dp 01336 ptable(23) % amass = 50.94200_dp 01337 ptable(24) % amass = 51.99600_dp 01338 ptable(25) % amass = 54.93800_dp 01339 ptable(26) % amass = 55.84700_dp 01340 ptable(27) % amass = 58.93300_dp 01341 ptable(28) % amass = 58.71000_dp 01342 ptable(29) % amass = 63.54000_dp 01343 ptable(30) % amass = 65.37000_dp 01344 ptable(31) % amass = 69.72000_dp 01345 ptable(32) % amass = 72.59000_dp 01346 ptable(33) % amass = 74.92200_dp 01347 ptable(34) % amass = 78.96000_dp 01348 ptable(35) % amass = 79.90900_dp 01349 ptable(36) % amass = 83.80000_dp 01350 ptable(37) % amass = 85.47000_dp 01351 ptable(38) % amass = 87.62000_dp 01352 ptable(39) % amass = 88.90500_dp 01353 ptable(40) % amass = 91.22000_dp 01354 ptable(41) % amass = 92.90600_dp 01355 ptable(42) % amass = 95.94000_dp 01356 ptable(43) % amass = 98.90600_dp 01357 ptable(44) % amass = 101.07000_dp 01358 ptable(45) % amass = 102.90500_dp 01359 ptable(46) % amass = 106.40000_dp 01360 ptable(47) % amass = 107.87000_dp 01361 ptable(48) % amass = 112.40000_dp 01362 ptable(49) % amass = 114.82000_dp 01363 ptable(50) % amass = 118.69000_dp 01364 ptable(51) % amass = 121.75000_dp 01365 ptable(52) % amass = 127.60000_dp 01366 ptable(53) % amass = 126.90440_dp 01367 ptable(54) % amass = 131.30000_dp 01368 ptable(55) % amass = 132.90500_dp 01369 ptable(56) % amass = 137.34000_dp 01370 ptable(57) % amass = 138.91000_dp 01371 ptable(58) % amass = 140.12000_dp 01372 ptable(59) % amass = 140.90700_dp 01373 ptable(60) % amass = 144.24000_dp 01374 ptable(61) % amass = 144.91300_dp 01375 ptable(62) % amass = 150.35000_dp 01376 ptable(63) % amass = 151.96000_dp 01377 ptable(64) % amass = 157.25000_dp 01378 ptable(65) % amass = 158.92400_dp 01379 ptable(66) % amass = 162.50000_dp 01380 ptable(67) % amass = 164.93000_dp 01381 ptable(68) % amass = 167.26000_dp 01382 ptable(69) % amass = 168.93400_dp 01383 ptable(70) % amass = 173.04000_dp 01384 ptable(71) % amass = 174.97000_dp 01385 ptable(72) % amass = 178.49000_dp 01386 ptable(73) % amass = 180.94800_dp 01387 ptable(74) % amass = 183.85000_dp 01388 ptable(75) % amass = 186.20000_dp 01389 ptable(76) % amass = 190.20000_dp 01390 ptable(77) % amass = 192.20000_dp 01391 ptable(78) % amass = 195.09000_dp 01392 ptable(79) % amass = 196.96700_dp 01393 ptable(80) % amass = 200.59000_dp 01394 ptable(81) % amass = 204.37000_dp 01395 ptable(82) % amass = 207.19000_dp 01396 ptable(83) % amass = 208.98000_dp 01397 ptable(84) % amass = 209.98290_dp 01398 ptable(85) % amass = 209.98700_dp 01399 ptable(86) % amass = 222.01750_dp 01400 ptable(87) % amass = 223.01980_dp 01401 ptable(88) % amass = 226.02540_dp 01402 ptable(89) % amass = 227.02780_dp 01403 ptable(90) % amass = 232.03810_dp 01404 ptable(91) % amass = 231.03590_dp 01405 ptable(92) % amass = 238.05080_dp 01406 ptable(93) % amass = 237.04820_dp 01407 ptable(94) % amass = 244.0640_dp 01408 ptable(95) % amass = 243.0614_dp 01409 ptable(96) % amass = 247.0700_dp 01410 ptable(97) % amass = 251.0800_dp 01411 ptable(98) % amass = 252.0820_dp 01412 ptable(99) % amass = 252.0829_dp 01413 ptable(100) % amass = 257.0950_dp 01414 ptable(101) % amass = 256.0000_dp 01415 ptable(102) % amass = 254.0000_dp 01416 ptable(103) % amass = 257.0000_dp 01417 ptable(104) % amass = 261.0000_dp 01418 ptable(105) % amass = 262.0000_dp 01419 ptable(106:nelem) % amass = 263.0000_dp 01420 #endif 01421 01422 ! Initialize heat of formation 01423 CALL init_eheat 01424 01425 ! Initialize gyromagnetic ratio 01426 CALL init_gratio 01427 01428 END SUBROUTINE init_periodic_table 01429 01430 ! ***************************************************************************** 01431 SUBROUTINE init_eheat 01432 ! All values in kcal/mol 01433 ! Dummy 01434 ptable(0) % heat_of_formation = z 01435 ! Hydrogen 01436 ptable(1) % heat_of_formation = 52.102_dp 01437 ! Helium 01438 ptable(2) % heat_of_formation = z 01439 ! Lithium 01440 ptable(3) % heat_of_formation = 38.410_dp 01441 ! Beryllium 01442 ptable(4) % heat_of_formation = 76.960_dp 01443 ! Boron 01444 ptable(5) % heat_of_formation = 135.700_dp 01445 ! Carbon 01446 ptable(6) % heat_of_formation = 170.890_dp 01447 ! Nitrogen 01448 ptable(7) % heat_of_formation = 113.000_dp 01449 ! Oxygen 01450 ptable(8) % heat_of_formation = 59.559_dp 01451 ! Fluorine 01452 ptable(9) % heat_of_formation = 18.890_dp 01453 ! Neon 01454 ptable(10) % heat_of_formation = z 01455 ! Sodium 01456 ptable(11) % heat_of_formation = 25.850_dp 01457 ! Magnesium 01458 ptable(12) % heat_of_formation = 35.000_dp 01459 ! Aluminium 01460 ptable(13) % heat_of_formation = 79.490_dp 01461 ! Silicon 01462 ptable(14) % heat_of_formation = 108.390_dp 01463 ! Phosphorus 01464 ptable(15) % heat_of_formation = 75.570_dp 01465 ! Sulfur 01466 ptable(16) % heat_of_formation = 66.400_dp 01467 ! Chlorine 01468 ptable(17) % heat_of_formation = 28.990_dp 01469 ! Argon 01470 ptable(18) % heat_of_formation = z 01471 ! Potassium 01472 ptable(19) % heat_of_formation = 21.420_dp 01473 ! Calcium 01474 ptable(20) % heat_of_formation = 42.600_dp 01475 ! Scandium 01476 ptable(21) % heat_of_formation = 90.300_dp 01477 ! Titanium 01478 ptable(22) % heat_of_formation = 112.300_dp 01479 ! Vanadium 01480 ptable(23) % heat_of_formation = 122.900_dp 01481 ! Chromium 01482 ptable(24) % heat_of_formation = 95.000_dp 01483 ! Manganese 01484 ptable(25) % heat_of_formation = 67.700_dp 01485 ! Iron 01486 ptable(26) % heat_of_formation = 99.300_dp 01487 ! Cobalt 01488 ptable(27) % heat_of_formation = 102.400_dp 01489 ! Nickel 01490 ptable(28) % heat_of_formation = 102.800_dp 01491 ! Copper 01492 ptable(29) % heat_of_formation = 80.700_dp 01493 ! Zinc 01494 ptable(30) % heat_of_formation = 31.170_dp 01495 ! Gallium 01496 ptable(31) % heat_of_formation = 65.400_dp 01497 ! Germanium 01498 ptable(32) % heat_of_formation = 89.500_dp 01499 ! Arsenic 01500 ptable(33) % heat_of_formation = 72.300_dp 01501 ! Selenium 01502 ptable(34) % heat_of_formation = 54.300_dp 01503 ! Bromine 01504 ptable(35) % heat_of_formation = 26.740_dp 01505 ! Krypton 01506 ptable(36) % heat_of_formation = z 01507 ! Rubidium 01508 ptable(37) % heat_of_formation = 19.600_dp 01509 ! Strontium 01510 ptable(38) % heat_of_formation = 39.100_dp 01511 ! Yttrium 01512 ptable(39) % heat_of_formation = 101.500_dp 01513 ! Zirconium 01514 ptable(40) % heat_of_formation = 145.500_dp 01515 ! Niobium 01516 ptable(41) % heat_of_formation = 172.400_dp 01517 ! Molybdenum 01518 ptable(42) % heat_of_formation = 157.300_dp 01519 ! Technetium 01520 ptable(43) % heat_of_formation = z 01521 ! Ruthenium 01522 ptable(44) % heat_of_formation = 155.500_dp 01523 ! Rhodium 01524 ptable(45) % heat_of_formation = 133.000_dp 01525 ! Palladium 01526 ptable(46) % heat_of_formation = 90.000_dp 01527 ! Silver 01528 ptable(47) % heat_of_formation = 68.100_dp 01529 ! Cadmium 01530 ptable(48) % heat_of_formation = 26.720_dp 01531 ! Indium 01532 ptable(49) % heat_of_formation = 58.000_dp 01533 ! Tin 01534 ptable(50) % heat_of_formation = 72.200_dp 01535 ! Antimony 01536 ptable(51) % heat_of_formation = 63.200_dp 01537 ! Tellurium 01538 ptable(52) % heat_of_formation = 47.000_dp 01539 ! Iodine 01540 ptable(53) % heat_of_formation = 25.517_dp 01541 ! Xenon 01542 ptable(54) % heat_of_formation = z 01543 ! Cesium 01544 ptable(55) % heat_of_formation = 18.700_dp 01545 ! Barium 01546 ptable(56) % heat_of_formation = 42.500_dp 01547 ! Lanthanum 01548 ptable(57) % heat_of_formation = z 01549 ! Cerium 01550 ptable(58) % heat_of_formation = 101.300_dp 01551 ! Praseodymium 01552 ptable(59) % heat_of_formation = z 01553 ! Neodymium 01554 ptable(60) % heat_of_formation = z 01555 ! Promethium 01556 ptable(61) % heat_of_formation = z 01557 ! Samarium 01558 ptable(62) % heat_of_formation = 49.400_dp 01559 ! Europium 01560 ptable(63) % heat_of_formation = z 01561 ! Gadolinium 01562 ptable(64) % heat_of_formation = z 01563 ! Terbium 01564 ptable(65) % heat_of_formation = z 01565 ! Dysprosium 01566 ptable(66) % heat_of_formation = z 01567 ! Holmium 01568 ptable(67) % heat_of_formation = z 01569 ! Erbium 01570 ptable(68) % heat_of_formation = 75.800_dp 01571 ! Thulium 01572 ptable(69) % heat_of_formation = z 01573 ! Ytterbium 01574 ptable(70) % heat_of_formation = 36.350_dp 01575 ! Lutetium 01576 ptable(71) % heat_of_formation = z 01577 ! Hafnium 01578 ptable(72) % heat_of_formation = 148.000_dp 01579 ! Tantalum 01580 ptable(73) % heat_of_formation = 186.900_dp 01581 ! Tungsten 01582 ptable(74) % heat_of_formation = 203.100_dp 01583 ! Rhenium 01584 ptable(75) % heat_of_formation = 185.000_dp 01585 ! Osmium 01586 ptable(76) % heat_of_formation = 188.000_dp 01587 ! Iridium 01588 ptable(77) % heat_of_formation = 160.000_dp 01589 ! Platinum 01590 ptable(78) % heat_of_formation = 135.200_dp 01591 ! Gold 01592 ptable(79) % heat_of_formation = 88.000_dp 01593 ! Mercury 01594 ptable(80) % heat_of_formation = 14.690_dp 01595 ! Thallium 01596 ptable(81) % heat_of_formation = 43.550_dp 01597 ! Lead 01598 ptable(82) % heat_of_formation = 46.620_dp 01599 ! Bismuth 01600 ptable(83) % heat_of_formation = 50.100_dp 01601 ! Polonium 01602 ptable(84) % heat_of_formation = z 01603 ! Astatine 01604 ptable(85) % heat_of_formation = z 01605 ! Radon 01606 ! from Radon no parametrisation in dynamo 01607 ptable(86:nelem) % heat_of_formation = z 01608 01609 END SUBROUTINE init_eheat 01610 01611 ! ***************************************************************************** 01612 SUBROUTINE init_gratio 01613 ! D. M. Granty and R. K. Harris, Encyclopedia of Nuclear 01614 ! Magnetic Resonance vol. 5 (Wiley, Chichester UK, 1996) 01615 ! 01616 ! gyrom_ratio values in MHz/Tesla 01617 ! 01618 ! Dummy 01619 ptable(0) % gyrom_ratio = 0.0_dp 01620 ptable(0) % gyrom_ratio_isotope = 0 01621 ! Hydrogen 01622 ptable(1) % gyrom_ratio = 42.5774690577_dp 01623 ptable(1) % gyrom_ratio_isotope = 1 01624 ! Helium 01625 ptable(2) % gyrom_ratio = -32.4360299810_dp 01626 ptable(2) % gyrom_ratio_isotope = 3 01627 ! Lithium 01628 ptable(3) % gyrom_ratio = 16.5484555869_dp 01629 ptable(3) % gyrom_ratio_isotope = 7 01630 ! Beryllium 01631 ptable(4) % gyrom_ratio = -5.9836942827_dp 01632 ptable(4) % gyrom_ratio_isotope = 9 01633 ! Boron 01634 ptable(5) % gyrom_ratio = 13.6629814024_dp 01635 ptable(5) % gyrom_ratio_isotope = 11 01636 ! Carbon 01637 ptable(6) % gyrom_ratio = 10.7083965713_dp 01638 ptable(6) % gyrom_ratio_isotope = 13 01639 ! Nitrogen 01640 ptable(7) % gyrom_ratio = 3.0777051853_dp 01641 ptable(7) % gyrom_ratio_isotope = 14 01642 ! Oxygen 01643 ptable(8) % gyrom_ratio = -5.7742686593_dp 01644 ptable(8) % gyrom_ratio_isotope = 17 01645 ! Fluorine 01646 ptable(9) % gyrom_ratio = 40.0775701637_dp 01647 ptable(9) % gyrom_ratio_isotope = 19 01648 ! Neon 01649 ptable(10) % gyrom_ratio = -3.3630712715_dp 01650 ptable(10) % gyrom_ratio_isotope = 21 01651 ! Sodium 01652 ptable(11) % gyrom_ratio = 11.2695216738_dp 01653 ptable(11) % gyrom_ratio_isotope = 23 01654 ! Magnesium 01655 ptable(12) % gyrom_ratio = -2.6083426159_dp 01656 ptable(12) % gyrom_ratio_isotope = 25 01657 ! Aluminium 01658 ptable(13) % gyrom_ratio = 11.1030809358_dp 01659 ptable(13) % gyrom_ratio_isotope = 27 01660 ! Silicon 01661 ptable(14) % gyrom_ratio = -8.4654514231_dp 01662 ptable(14) % gyrom_ratio_isotope = 29 01663 ! Phosphorus 01664 ptable(15) % gyrom_ratio = 17.2514409015_dp 01665 ptable(15) % gyrom_ratio_isotope = 31 01666 ! Sulfur 01667 ptable(16) % gyrom_ratio = 3.2717242919_dp 01668 ptable(16) % gyrom_ratio_isotope = 33 01669 ! Chlorine 01670 ptable(17) % gyrom_ratio = 4.1765408335_dp 01671 ptable(17) % gyrom_ratio_isotope = 35 01672 ! Argon 01673 ptable(18) % gyrom_ratio = 0.0_dp 01674 ptable(18) % gyrom_ratio_isotope = 0 01675 ! Potassium 01676 ptable(19) % gyrom_ratio = 1.9895335549_dp 01677 ptable(19) % gyrom_ratio_isotope = 39 01678 ! Calcium 01679 ptable(20) % gyrom_ratio = -2.8696734409_dp 01680 ptable(20) % gyrom_ratio_isotope = 43 01681 ! Scandium 01682 ptable(21) % gyrom_ratio = 10.3590726388_dp 01683 ptable(21) % gyrom_ratio_isotope = 45 01684 ! Titanium 01685 ptable(22) % gyrom_ratio = -2.4040354154_dp 01686 ptable(22) % gyrom_ratio_isotope = 47 01687 ! Vanadium 01688 ptable(23) % gyrom_ratio = 11.2132801367_dp 01689 ptable(23) % gyrom_ratio_isotope = 51 01690 ! Chromium 01691 ptable(24) % gyrom_ratio = -2.4115156977_dp 01692 ptable(24) % gyrom_ratio_isotope = 53 01693 ! Manganese 01694 ptable(25) % gyrom_ratio = 10.5762511769_dp 01695 ptable(25) % gyrom_ratio_isotope = 55 01696 ! Iron 01697 ptable(26) % gyrom_ratio = 1.3815642187_dp 01698 ptable(26) % gyrom_ratio_isotope = 57 01699 ! Cobalt 01700 ptable(27) % gyrom_ratio = 10.0776909966_dp 01701 ptable(27) % gyrom_ratio_isotope = 59 01702 ! Nickel 01703 ptable(28) % gyrom_ratio = -3.8114425772_dp 01704 ptable(28) % gyrom_ratio_isotope = 61 01705 ! Copper 01706 ptable(29) % gyrom_ratio = 11.3187637358_dp 01707 ptable(29) % gyrom_ratio_isotope = 63 01708 ! Zinc 01709 ptable(30) % gyrom_ratio = 2.6685318322_dp 01710 ptable(30) % gyrom_ratio_isotope = 67 01711 ! Gallium 01712 ptable(31) % gyrom_ratio = 10.2477560110_dp 01713 ptable(31) % gyrom_ratio_isotope = 69 01714 ! Germanium 01715 ptable(32) % gyrom_ratio = -1.4897384913_dp 01716 ptable(32) % gyrom_ratio_isotope = 73 01717 ! Arsenic 01718 ptable(33) % gyrom_ratio = 7.3150206071_dp 01719 ptable(33) % gyrom_ratio_isotope = 75 01720 ! Selenium 01721 ptable(34) % gyrom_ratio = 8.1573046941_dp 01722 ptable(34) % gyrom_ratio_isotope = 77 01723 ! Bromine 01724 ptable(35) % gyrom_ratio = 10.7041503174_dp 01725 ptable(35) % gyrom_ratio_isotope = 79 01726 ! Krypton 01727 ptable(36) % gyrom_ratio = -1.6442297171_dp 01728 ptable(36) % gyrom_ratio_isotope = 83 01729 ! Rubidium 01730 ptable(37) % gyrom_ratio = 4.1264181673_dp 01731 ptable(37) % gyrom_ratio_isotope = 85 01732 ! Strontium 01733 ptable(38) % gyrom_ratio = -1.8524642249_dp 01734 ptable(38) % gyrom_ratio_isotope = 87 01735 ! Yttrium 01736 ptable(39) % gyrom_ratio = -2.0949232525_dp 01737 ptable(39) % gyrom_ratio_isotope = 89 01738 ! Zirconium 01739 ptable(40) % gyrom_ratio = -3.9747832953_dp 01740 ptable(40) % gyrom_ratio_isotope = 91 01741 ! Niobium 01742 ptable(41) % gyrom_ratio = 10.4523417326_dp 01743 ptable(41) % gyrom_ratio_isotope = 93 01744 ! Molybdenum 01745 ptable(42) % gyrom_ratio = -2.7868030535_dp 01746 ptable(42) % gyrom_ratio_isotope = 95 01747 ! Technetium 01748 ptable(43) % gyrom_ratio = 9.6225078593_dp 01749 ptable(43) % gyrom_ratio_isotope = 99 01750 ! Ruthenium 01751 ptable(44) % gyrom_ratio = -2.1915635664_dp 01752 ptable(44) % gyrom_ratio_isotope = 101 01753 ! Rhodium 01754 ptable(45) % gyrom_ratio = -1.3477240581_dp 01755 ptable(45) % gyrom_ratio_isotope = 103 01756 ! Palladium 01757 ptable(46) % gyrom_ratio = -1.9576058000_dp 01758 ptable(46) % gyrom_ratio_isotope = 105 01759 ! Silver 01760 ptable(47) % gyrom_ratio = -1.7330669824_dp 01761 ptable(47) % gyrom_ratio_isotope = 107 01762 ! Cadmium 01763 ptable(48) % gyrom_ratio = -9.0691469715_dp 01764 ptable(48) % gyrom_ratio_isotope = 111 01765 ! Indium 01766 ptable(49) % gyrom_ratio = 9.3856853040_dp 01767 ptable(49) % gyrom_ratio_isotope = 115 01768 ! Tin 01769 ptable(50) % gyrom_ratio = -15.9659464261_dp 01770 ptable(50) % gyrom_ratio_isotope = 119 01771 ! Antimony 01772 ptable(51) % gyrom_ratio = 10.2551487581_dp 01773 ptable(51) % gyrom_ratio_isotope = 121 01774 ! Tellurium 01775 ptable(52) % gyrom_ratio = -13.5454231953_dp 01776 ptable(52) % gyrom_ratio_isotope = 125 01777 ! Iodine 01778 ptable(53) % gyrom_ratio = 8.5777718410_dp 01779 ptable(53) % gyrom_ratio_isotope = 127 01780 ! Xenon 01781 ptable(54) % gyrom_ratio = -11.8603902888_dp 01782 ptable(54) % gyrom_ratio_isotope = 129 01783 ! Cesium 01784 ptable(55) % gyrom_ratio = 5.6233482338_dp 01785 ptable(55) % gyrom_ratio_isotope = 133 01786 ! Barium 01787 ptable(56) % gyrom_ratio = 4.7634278693_dp 01788 ptable(56) % gyrom_ratio_isotope = 137 01789 ! Lantanum 01790 ptable(57) % gyrom_ratio = 6.0611483090_dp 01791 ptable(57) % gyrom_ratio_isotope = 139 01792 ! Cerium 01793 ptable(58) % gyrom_ratio = 0.0_dp 01794 ptable(58) % gyrom_ratio_isotope = 0 01795 ! Praseodymium 01796 ptable(59) % gyrom_ratio = 13.0359039238_dp 01797 ptable(59) % gyrom_ratio_isotope = 141 01798 ! Neodymium 01799 ptable(60) % gyrom_ratio = -2.3188875208_dp 01800 ptable(60) % gyrom_ratio_isotope = 143 01801 ! Promethium 01802 ptable(61) % gyrom_ratio = 5.7502680939_dp 01803 ptable(61) % gyrom_ratio_isotope = 147 01804 ! Samarium 01805 ptable(62) % gyrom_ratio = -1.7745776155_dp 01806 ptable(62) % gyrom_ratio_isotope = 147 01807 ! Europium 01808 ptable(63) % gyrom_ratio = 4.6742215237_dp 01809 ptable(63) % gyrom_ratio_isotope = 153 01810 ! Gadolinium 01811 ptable(64) % gyrom_ratio = -1.7139395822_dp 01812 ptable(64) % gyrom_ratio_isotope = 157 01813 ! Terbium 01814 ptable(65) % gyrom_ratio = 10.2352543902_dp 01815 ptable(65) % gyrom_ratio_isotope = 159 01816 ! Dysprosium 01817 ptable(66) % gyrom_ratio = 2.0515072165_dp 01818 ptable(66) % gyrom_ratio_isotope = 163 01819 ! Holmium 01820 ptable(67) % gyrom_ratio = 9.0877472505_dp 01821 ptable(67) % gyrom_ratio_isotope = 165 01822 ! Erbium 01823 ptable(68) % gyrom_ratio = -1.2279917944_dp 01824 ptable(68) % gyrom_ratio_isotope = 167 01825 ! Thulium 01826 ptable(69) % gyrom_ratio = -3.5300566378_dp 01827 ptable(69) % gyrom_ratio_isotope = 169 01828 ! Ytterbium 01829 ptable(70) % gyrom_ratio = -2.0729931338_dp 01830 ptable(70) % gyrom_ratio_isotope = 173 01831 ! Lutetium 01832 ptable(71) % gyrom_ratio = 4.8625018213_dp 01833 ptable(71) % gyrom_ratio_isotope = 175 01834 ! Hafnium 01835 ptable(72) % gyrom_ratio = 1.7284226820_dp 01836 ptable(72) % gyrom_ratio_isotope = 177 01837 ! Tantalum 01838 ptable(73) % gyrom_ratio = 5.1626680440_dp 01839 ptable(73) % gyrom_ratio_isotope = 181 01840 ! Tungsten 01841 ptable(74) % gyrom_ratio = 1.7956502074_dp 01842 ptable(74) % gyrom_ratio_isotope = 183 01843 ! Rhenium 01844 ptable(75) % gyrom_ratio = 9.8169951998_dp 01845 ptable(75) % gyrom_ratio_isotope = 187 01846 ! Osmium 01847 ptable(76) % gyrom_ratio = 3.3536015524_dp 01848 ptable(76) % gyrom_ratio_isotope = 189 01849 ! Iridium 01850 ptable(77) % gyrom_ratio = 0.8319028875_dp 01851 ptable(77) % gyrom_ratio_isotope = 193 01852 ! Platinum 01853 ptable(78) % gyrom_ratio = 9.2922613524_dp 01854 ptable(78) % gyrom_ratio_isotope = 195 01855 ! Gold 01856 ptable(79) % gyrom_ratio = 0.7528983738_dp 01857 ptable(79) % gyrom_ratio_isotope = 197 01858 ! Mercury 01859 ptable(80) % gyrom_ratio = 7.7123168633_dp 01860 ptable(80) % gyrom_ratio_isotope = 199 01861 ! Thallium 01862 ptable(81) % gyrom_ratio = 24.9748814221_dp 01863 ptable(81) % gyrom_ratio_isotope = 205 01864 ! Lead 01865 ptable(82) % gyrom_ratio = 8.8815779373_dp 01866 ptable(82) % gyrom_ratio_isotope = 207 01867 ! Bismuth 01868 ptable(83) % gyrom_ratio = 6.9630287603_dp 01869 ptable(83) % gyrom_ratio_isotope = 209 01870 ! Polonium 01871 ptable(84) % gyrom_ratio = 11.7774657888_dp 01872 ptable(84) % gyrom_ratio_isotope = 209 01873 ! Astatine 01874 ptable(85) % gyrom_ratio = 0.0_dp 01875 ptable(85) % gyrom_ratio_isotope = 0 01876 ! Radon 01877 ptable(86) % gyrom_ratio = 0.0_dp 01878 ptable(86) % gyrom_ratio_isotope = 0 01879 ! Francium 01880 ptable(87) % gyrom_ratio = 0.0_dp 01881 ptable(87) % gyrom_ratio_isotope = 0 01882 ! Radium 01883 ptable(88) % gyrom_ratio = 0.0_dp 01884 ptable(88) % gyrom_ratio_isotope = 0 01885 ! Actinium 01886 ptable(89) % gyrom_ratio = 5.5704230082_dp 01887 ptable(89) % gyrom_ratio_isotope = 227 01888 ! Thorium 01889 ptable(90) % gyrom_ratio = 0.6366197724_dp 01890 ptable(90) % gyrom_ratio_isotope = 229 01891 ! Proctactinium 01892 ptable(91) % gyrom_ratio = 5.1088736732_dp 01893 ptable(91) % gyrom_ratio_isotope = 231 01894 ! Uranium 01895 ptable(92) % gyrom_ratio = -0.8276057041_dp 01896 ptable(92) % gyrom_ratio_isotope = 235 01897 ! Neptunium 01898 ptable(93) % gyrom_ratio = 4.9338032358_dp 01899 ptable(93) % gyrom_ratio_isotope = 237 01900 ! Plutonium 01901 ptable(94) % gyrom_ratio = 1.5469860469_dp 01902 ptable(94) % gyrom_ratio_isotope = 239 01903 ! Americium 01904 ptable(95) % gyrom_ratio = 2.4509861236_dp 01905 ptable(95) % gyrom_ratio_isotope = 243 01906 ! Curium 01907 ptable(96) % gyrom_ratio = 0.3183098862_dp 01908 ptable(96) % gyrom_ratio_isotope = 247 01909 ! No data available 01910 ptable(97:nelem) % gyrom_ratio = 0.0_dp 01911 ptable(97:nelem) % gyrom_ratio_isotope = 0 01912 01913 END SUBROUTINE init_gratio 01914 01915 END MODULE periodic_table
1.7.3