|
| integer, parameter | prg_ptable_mod::nz = 103 |
| |
| integer, parameter, private | prg_ptable_mod::dp = kind(1.0d0) |
| |
| character(2), dimension(nz), parameter | prg_ptable_mod::element_symbol = [character(2) :: "H" , "He" , "Li" , "Be" , "B" , "C" , "N" , "O" , "F" , "Ne" , "Na" , "Mg" , "Al" , "Si" , "P" , "S" , "Cl" , "Ar" , "K" , "Ca" , "Sc" , "Ti" , "V" , "Cr" , "Mn" , "Fe" , "Co" , "Ni" , "Cu" , "Zn" , "Ga" , "Ge" , "As" , "Se" , "Br" , "Kr" , "Rb" , "Sr" , "Y" , "Zr" , "Nb" , "Mo" , "Tc" , "Ru" , "Rh" , "Pd" , "Ag" , "Cd" , "In" , "Sn" , "Sb" , "Te" , "I" , "Xe" , "Cs" , "Ba" , "La" , "Ce" , "Pr" , "Nd" , "Pm" , "Sm" , "Eu" , "Gd" , "Tb" , "Dy" , "Ho" , "Er" , "Tm" , "Yb" , "Lu" , "Hf" , "Ta" , "W" , "Re" , "Os" , "Ir" , "Pt" , "Au" , "Hg" , "Tl" , "Pb" , "Bi" , "Po" , "At" , "Rn" , "Fr" , "Ra" , "Ac" , "Th" , "Pa" , "U" , "Np" , "Pu" , "Am" , "Cm" , "Bk" , "Cf" , "Es" , "Fm" , "Md" , "No" , "Lr" ] |
| | Element symbol. More...
|
| |
| character(2), dimension(nz), parameter | prg_ptable_mod::element_symbol_upper = [character(2) :: "H" , "HE" , "LI" , "BE" , "B" , "C" , "N" , "O" , "F" , "NE" , "NA" , "MG" , "AL" , "SI" , "P" , "S" , "CL" , "AR" , "K" , "CA" , "SC" , "TI" , "V" , "CR" , "MN" , "FE" , "CO" , "NI" , "CU" , "ZN" , "GA" , "GE" , "AS" , "SE" , "BR" , "KR" , "RB" , "SR" , "Y" , "ZR" , "NB" , "MO" , "TC" , "RU" , "RH" , "PD" , "AG" , "CD" , "IN" , "SN" , "SB" , "TE" , "I" , "XE" , "CS" , "BA" , "LA" , "CE" , "PR" , "ND" , "PM" , "SM" , "EU" , "GD" , "TB" , "DY" , "HO" , "ER" , "TM" , "YB" , "LU" , "HF" , "TA" , "W" , "RE" , "OS" , "IR" , "PT" , "AU" , "HG" , "TL" , "PB" , "BI" , "PO" , "AT" , "RN" , "FR" , "RA" , "AC" , "TH" , "PA" , "U" , "NP" , "PU" , "AM" , "CM" , "BK" , "CF" , "ES" , "FM" , "MD" , "NO" , "LR" ] |
| | Element symbol upper. More...
|
| |
| character(20), dimension(nz), parameter | prg_ptable_mod::element_name = [character(20) :: "Hydrogen" , "Helium" , "Lithium" , "Beryllium" , "Boron" , "Carbon" , "Nitrogen" , "Oxygen" , "Fluorine" , "Neon" , "Sodium" , "Magnesium" , "Aluminium" , "Silicon" , "Phosphorus" , "Sulfur" , "Chlorine" , "Argon" , "Potassium" , "Calcium" , "Scandium" , "Titanium" , "Vanadium" , "Chromium" , "Manganese" , "Iron" , "Cobalt" , "Nickel" , "Copper" , "Zinc" , "Gallium" , "Germanium" , "Arsenic" , "Selenium" , "Bromine" , "Krypton" , "Rubidium" , "Strontium" , "Yttrium" , "Zirconium" , "Niobium" , "Molybdenum" , "Technetium" , "Ruthenium" , "Rhodium" , "Palladium" , "Silver" , "Cadmium" , "Indium" , "Tin" , "Antimony" , "Tellurium" , "Iodine" , "Xenon" , "Caesium" , "Barium" , "Lanthanum" , "Cerium" , "Praseodymium" , "Neodymium" , "Promethium" , "Samarium" , "Europium" , "Gadolinium" , "Terbium" , "Dysprosium" , "Holmium" , "Erbium" , "Thulium" , "Ytterbium" , "Lutetium" , "Hafnium" , "Tantalum" , "Tungsten" , "Rhenium" , "Osmium" , "Iridium" , "Platinum" , "Gold" , "Mercury" , "Thallium" , "Lead" , "Bismuth" , "Polonium" , "Astatine" , "Radon" , "Francium" , "Radium" , "Actinium" , "Thorium" , "Protactinium" , "Uranium" , "Neptunium" , "Plutonium" , "Americium" , "Curium" , "Berkelium" , "Californium" , "Einsteinium" , "Fermium" , "Mendelevium" , "Nobelium" , "Lawrencium" ] |
| | Element name. More...
|
| |
| real(dp), dimension(nz), parameter | prg_ptable_mod::element_mass = (/ 1.007825032 , 4.002603254 , 7.01600455 , 9.0121822 , 11.0093054 , 12.0 , 14.003074005 , 15.99491462 , 18.99840322 , 19.992440175 , 22.989769281 , 23.9850417 , 26.98153863 , 27.976926532 , 30.97376163 , 31.972071 , 34.96885268 , 39.962383123 , 38.96370668 , 39.96259098 , 44.9559119 , 47.9479463 , 50.9439595 , 51.9405075 , 54.9380451 , 55.9349375 , 58.933195 , 57.9353429 , 62.9295975 , 63.929142 , 68.925573 , 73.921177 , 74.921596 , 79.916521 , 78.918337 , 83.911507 , 84.911789 , 87.905612 , 88.905848 , 89.904704 , 92.906378 , 97.905408 , 97.907216 , 101.904349 , 102.905504 , 105.903486 , 106.905097 , 113.903358 , 114.903878 , 119.902194 , 120.903815 , 129.906224 , 126.904473 , 131.904153 , 132.905451 , 137.905247 , 138.906353 , 139.905438 , 140.907652 , 141.907723 , 144.912749 , 151.919732 , 152.92123 , 157.924103 , 158.925346 , 163.929174 , 164.930322 , 165.930293 , 168.934213 , 173.938862 , 174.940771 , 179.94655 , 180.947995 , 183.950931 , 186.955753 , 191.96148 , 192.962926 , 194.964791 , 196.966568 , 201.970643 , 204.974427 , 207.976652 , 208.980398 , 208.98243 , 209.987148 , 222.017577 , 223.019735 , 226.025409 , 227.027752 , 232.038055 , 231.035884 , 238.050788 , 237.048173 , 244.064204 , 243.061381 , 247.070354 , 247.070307 , 251.079587 , 252.08298 , 257.095105 , 258.098431 , 259.10103 , 262.10963 /) |
| | Element mass in atomic mass units (1.66 x 10-27 kg) More...
|
| |
| real(dp), dimension(nz), parameter | prg_ptable_mod::element_vdwr = (/ 1.1 , 1.4 , 1.81 , 1.53 , 1.92 , 1.7 , 1.55 , 1.52 , 1.47 , 1.54 , 2.27 , 1.73 , 1.84 , 2.1 , 1.8 , 1.8 , 1.75 , 1.88 , 2.75 , 2.31 , 2.3 , 2.15 , 2.05 , 2.05 , 2.05 , 2.05 , 2.0 , 2.0 , 2.0 , 2.1 , 1.87 , 2.11 , 1.85 , 1.9 , 1.83 , 2.02 , 3.03 , 2.49 , 2.4 , 2.3 , 2.15 , 2.1 , 2.05 , 2.05 , 2.0 , 2.05 , 2.1 , 2.2 , 2.2 , 1.93 , 2.17 , 2.06 , 1.98 , 2.16 , 3.43 , 2.68 , 2.5 , 2.48 , 2.47 , 2.45 , 2.43 , 2.42 , 2.4 , 2.38 , 2.37 , 2.35 , 2.33 , 2.32 , 2.3 , 2.28 , 2.27 , 2.25 , 2.2 , 2.1 , 2.05 , 2.0 , 2.0 , 2.05 , 2.1 , 2.05 , 1.96 , 2.02 , 2.07 , 1.97 , 2.02 , 2.2 , 3.48 , 2.83 , 2.0 , 2.4 , 2.0 , 2.3 , 2.0 , 2.0 , 2.0 , 2.0 , 2.0 , 2.0 , 2.0 , 2.0 , 2.0 , 2.0 , 2.0 /) |
| | van der Waals radius (in Angstroms) More...
|
| |
| real(dp), dimension(nz), parameter | prg_ptable_mod::element_covr = (/ 0.31 , 0.28 , 1.28 , 0.96 , 0.84 , 0.76 , 0.71 , 0.66 , 0.57 , 0.58 , 1.66 , 1.41 , 1.21 , 1.11 , 1.07 , 1.05 , 1.02 , 1.06 , 2.03 , 1.76 , 1.7 , 1.6 , 1.53 , 1.39 , 1.39 , 1.32 , 1.26 , 1.24 , 1.32 , 1.22 , 1.22 , 1.2 , 1.19 , 1.2 , 1.2 , 1.16 , 2.2 , 1.95 , 1.9 , 1.75 , 1.64 , 1.54 , 1.47 , 1.46 , 1.42 , 1.39 , 1.45 , 1.44 , 1.42 , 1.39 , 1.39 , 1.38 , 1.39 , 1.4 , 2.44 , 2.15 , 2.07 , 2.04 , 2.03 , 2.01 , 1.99 , 1.98 , 1.98 , 1.96 , 1.94 , 1.92 , 1.92 , 1.89 , 1.9 , 1.87 , 1.87 , 1.75 , 1.7 , 1.62 , 1.51 , 1.44 , 1.41 , 1.36 , 1.36 , 1.32 , 1.45 , 1.46 , 1.48 , 1.4 , 1.5 , 1.5 , 2.6 , 2.21 , 2.15 , 2.06 , 2.0 , 1.96 , 1.9 , 1.87 , 1.8 , 1.69 , 1.6 , 1.6 , 1.6 , 1.6 , 1.6 , 1.6 , 1.6 /) |
| | Covalent radius (in Angstroms) More...
|
| |
| real(dp), dimension(nz), parameter | prg_ptable_mod::element_ip = (/ 13.5984 , 24.5874 , 5.3917 , 9.3227 , 8.298 , 11.2603 , 14.5341 , 13.6181 , 17.4228 , 21.5645 , 5.1391 , 7.6462 , 5.9858 , 8.1517 , 10.4867 , 10.36 , 12.9676 , 15.7596 , 4.3407 , 6.1132 , 6.5615 , 6.8281 , 6.7462 , 6.7665 , 7.434 , 7.9024 , 7.881 , 7.6398 , 7.7264 , 9.3942 , 5.9993 , 7.8994 , 9.7886 , 9.7524 , 11.8138 , 13.9996 , 4.1771 , 5.6949 , 6.2173 , 6.6339 , 6.7589 , 7.0924 , 7.28 , 7.3605 , 7.4589 , 8.3369 , 7.5762 , 8.9938 , 5.7864 , 7.3439 , 8.6084 , 9.0096 , 10.4513 , 12.1298 , 3.8939 , 5.2117 , 5.5769 , 5.5387 , 5.473 , 5.525 , 5.582 , 5.6437 , 5.6704 , 6.1498 , 5.8638 , 5.9389 , 6.0215 , 6.1077 , 6.1843 , 6.2542 , 5.4259 , 6.8251 , 7.5496 , 7.864 , 7.8335 , 8.4382 , 8.967 , 8.9588 , 9.2255 , 10.4375 , 6.1082 , 7.4167 , 7.2855 , 8.414 , 0.0 , 10.7485 , 4.0727 , 5.2784 , 5.17 , 6.3067 , 5.89 , 6.1941 , 6.2657 , 6.026 , 5.9738 , 5.9914 , 6.1979 , 6.2817 , 6.42 , 6.5 , 6.58 , 6.65 , 4.9 /) |
| | Ionization energy (in eV) More...
|
| |
| real(dp), dimension(nz), parameter | prg_ptable_mod::element_ea = (/ 0.75420375 , 0.0 , 0.618049 , 0.0 , 0.279723 , 1.262118 , -0.07 , 1.461112 , 3.4011887 , 0.0 , 0.547926 , 0.0 , 0.43283 , 1.389521 , 0.7465 , 2.0771029 , 3.612724 , 0.0 , 0.501459 , 0.02455 , 0.188 , 0.084 , 0.525 , 0.67584 , 0.0 , 0.151 , 0.6633 , 1.15716 , 1.23578 , 0.0 , 0.41 , 1.232712 , 0.814 , 2.02067 , 3.363588 , 0.0 , 0.485916 , 0.05206 , 0.307 , 0.426 , 0.893 , 0.7472 , 0.55 , 1.04638 , 1.14289 , 0.56214 , 1.30447 , 0.0 , 0.404 , 1.112066 , 1.047401 , 1.970875 , 3.059038 , 0.0 , 0.471626 , 0.14462 , 0.47 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.5 , 0.0 , 0.322 , 0.815 , 0.15 , 1.0778 , 1.56436 , 2.1251 , 2.30861 , 0.0 , 0.377 , 0.364 , 0.942363 , 1.9 , 2.8 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 , 0.0 /) |
| | Electron affprg_inity (in eV) More...
|
| |
| real(dp), dimension(nz), parameter | prg_ptable_mod::atom_en = (/ 2.2 , 0.0 , 0.98 , 1.57 , 2.04 , 2.55 , 3.04 , 3.44 , 3.98 , 0.0 , 0.93 , 1.31 , 1.61 , 1.9 , 2.19 , 2.58 , 3.16 , 0.0 , 0.82 , 1.0 , 1.36 , 1.54 , 1.63 , 1.66 , 1.55 , 1.83 , 1.88 , 1.91 , 1.9 , 1.65 , 1.81 , 2.01 , 2.18 , 2.55 , 2.96 , 3.0 , 0.82 , 0.95 , 1.22 , 1.33 , 1.6 , 2.16 , 1.9 , 2.2 , 2.28 , 2.2 , 1.93 , 1.69 , 1.78 , 1.96 , 2.05 , 2.1 , 2.66 , 2.6 , 0.79 , 0.89 , 1.1 , 1.12 , 1.13 , 1.14 , 0.0 , 1.17 , 0.0 , 1.2 , 0.0 , 1.22 , 1.23 , 1.24 , 1.25 , 0.0 , 1.27 , 1.3 , 1.5 , 2.36 , 1.9 , 2.2 , 2.2 , 2.28 , 2.54 , 2.0 , 1.62 , 2.33 , 2.02 , 2.0 , 2.2 , 0.0 , 0.7 , 0.9 , 1.1 , 1.3 , 1.5 , 1.38 , 1.36 , 1.28 , 1.3 , 1.3 , 1.3 , 1.3 , 1.3 , 1.3 , 1.3 , 1.3 , 0.0 /) |
| | The Pauling electronegativity for this element. More...
|
| |
| integer, dimension(nz), parameter | prg_ptable_mod::element_maxbonds = (/ 1 , 0 , 1 , 2 , 4 , 4 , 4 , 2 , 1 , 0 , 1 , 2 , 6 , 6 , 6 , 6 , 1 , 0 , 1 , 2 , 6 , 6 , 6 , 6 , 8 , 6 , 6 , 6 , 6 , 6 , 3 , 4 , 3 , 2 , 1 , 0 , 1 , 2 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 3 , 4 , 3 , 2 , 1 , 0 , 1 , 2 , 12 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 3 , 4 , 3 , 2 , 1 , 0 , 1 , 2 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 , 6 /) |
| | The maximum expected number of bonds to this element. More...
|
| |
| integer, dimension(nz), parameter | prg_ptable_mod::element_numel = (/ 1 , 2 , 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 , 30 , 31 , 32 , 1 , 2 , 3 , 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 /) |
| | Last shell number of electrons. More...
|
| |
| character(50), dimension(nz), parameter | prg_ptable_mod::element_econf = [character(50) :: "1s" , "1s2" , "1s22s" , "1s22s2" , "1s22s22p" , "1s22s22p2" , "1s22s22p3" , "1s22s22p4" , "1s22s22p5" , "1s22s22p6" , "[Ne]3s" , "[Ne]3s2" , "[Ne]3s23p" , "[Ne]3s23p2" , "[Ne]3s23p3" , "[Ne]3s23p4" , "[Ne]3s23p5" , "[Ne]3s23p6" , "[Ar]4s" , "[Ar]4s2" , "[Ar]3d4s2" , "[Ar]3d24s2" , "[Ar]3d34s2" , "[Ar]3d54s" , "[Ar]3d54s2" , "[Ar]3d64s2" , "[Ar]3d74s2" , "[Ar]3d84s2" , "[Ar]3d104s" , "[Ar]3d104s2" , "[Ar]3d104s24p" , "[Ar]3d104s24p2" , "[Ar]3d104s24p3" , "[Ar]3d104s24p4" , "[Ar]3d104s24p5" , "[Ar]3d104s24p6" , "[Kr]5s" , "[Kr]5s2" , "[Kr]4d5s2" , "[Kr]4d25s2" , "[Kr]4d45s" , "[Kr]4d55s" , "[Kr]4d55s2" , "[Kr]4d75s" , "[Kr]4d85s" , "[Kr]4d10" , "[Kr]4d105s" , "[Kr]4d105s2" , "[Cd]5p" , "[Cd]5p2" , "[Cd]5p3" , "[Cd]5p4" , "[Cd]5p5" , "[Cd]5p6" , "[Xe]6s" , "[Xe]6s2" , "[Xe]5d6s2" , "[Xe]4f5d6s2" , "[Xe]4f36s2" , "[Xe]4f46s2" , "[Xe]4f56s2" , "[Xe]4f66s2" , "[Xe]4f76s2" , "[Xe]4f75d6s2" , "[Xe]4f96s2" , "[Xe]4f106s2" , "[Xe]4f116s2" , "[Xe]4f126s2" , "[Xe]4f136s2" , "[Xe]4f146s2" , "[Xe]4f145d6s2" , "[Xe]4f145d26s2" , "[Xe]4f145d36s2" , "[Xe]4f145d46s2" , "[Xe]4f145d56s2" , "[Xe]4f145d66s2" , "[Xe]4f145d76s2" , "[Xe]4f145d96s" , "[Xe]4f145d106s" , "[Xe]4f145d106s2" , "[Hg]6p" , "[Hg]6p2" , "[Hg]6p3" , "[Hg]6p4" , "[Hg]6p5" , "[Hg]6p6" , "[Rn]7s" , "[Rn]7s2" , "[Rn]6d7s2" , "[Rn]6d27s2" , "[Rn]5f26d7s2" , "[Rn]5f36d7s2" , "[Rn]5f46d7s2" , "[Rn]5f67s2" , "[Rn]5f77s2" , "[Rn]5f76d7s2" , "[Rn]5f97s2" , "[Rn]5f107s2" , "[Rn]5f117s2" , "[Rn]5f127s2" , "[Rn]5f137s2" , "[Rn]5f147s2" , "[Rn]5f147s27p" ] |
| | The electronic configuration. More...
|
| |
1.9.1