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/*******************************************************************************
* *
* Viewmol *
* *
* I S O T O P E S . H *
* *
* Copyright (c) Joerg-R. Hill, October 2003 *
* *
********************************************************************************
*
* $Id: isotopes.h,v 1.6 2003/11/07 12:49:18 jrh Exp $
* $Log: isotopes.h,v $
* Revision 1.6 2003/11/07 12:49:18 jrh
* Release 2.4
*
* Revision 1.5 2000/12/10 15:09:45 jrh
* Release 2.3
*
* Revision 1.4 1999/05/24 01:26:06 jrh
* Release 2.2.1
*
* Revision 1.3 1999/02/07 21:51:49 jrh
* Release 2.2
*
* Revision 1.2 1998/01/26 00:48:14 jrh
* Release 2.1
*
* Revision 1.1 1996/12/10 18:45:37 jrh
* Initial revision
*
Atomic masses of isotopes
isotopes[atomic number][abundancy]:
isotopic abundancy or lifetime, respectively,
0 average, 1 most common, 2 second most common ...
Average atomic masses from Pure & Appl. Chem., 1996, 68, 2339-2359.
Atomic masses and selection of isotopes from:
J. Emsley
"The Elements"
Oxford, 1991
*/
#define LASTELEMENT 109
double isotope[LASTELEMENT][9] = {
/* 1H 2H 3H */
{1.00794, 1.007825, 2.01410, 3.01605, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 4He 3He */
{4.002602, 4.00260, 3.01603, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 7Li 6Li */
{6.941, 7.016003, 6.015121, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 9Be 10Be 7Be */
{9.012182, 9.012182, 10.013534, 7.016928, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 11B 10B */
{10.811, 11.009305, 10.012937, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 12C 13C 14C 11C */
{12.0107, 12., 13.003355, 14.003241, 11.011430, 0.0, 0.0, 0.0, 0.0},
/* 14N 15N */
{14.00674, 14.003074, 15.000108, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 16O 18O 17O */
{15.9994, 15.994915, 17.999160, 16.999131, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 19F 18F */
{18.9984032, 18.9984033, 18.000937, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 20Ne 22Ne 21Ne */
{20.1797, 19.992435, 21.991383, 20.993843, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 23Na 22Na 24Na */
{22.989770, 22.9897697, 21.994434, 23.990961, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 24Mg 26Mg 25Mg 28Mg */
{24.3050, 23.985042, 25.982593, 24.985837, 27.983876, 0.0, 0.0, 0.0, 0.0},
/* 27Al 26Al */
{26.981538, 26.981540, 25.986892, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 28Si 29Si 30Si 32Si */
{28.0855, 27.976927, 28.976495, 29.973770, 31.974148, 0.0, 0.0, 0.0, 0.0},
/* 31P 32P 33P */
{30.973761, 30.973762, 31.973907, 32.971725, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 32S 34S 33S 36S 35S */
{32.066, 31.972070, 33.967866, 32.971456, 35.967080, 34.969031, 0.0, 0.0, 0.0},
/* 35Cl 37Cl 36Cl */
{35.4527, 34.968852, 36.965903, 35.968306, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 40Ar 36Ar 38Ar 39Ar 37Ar */
{39.948, 39.962384, 35.967545, 37.962732, 38.962314, 36.966776, 0.0, 0.0, 0.0},
/* 39K 41K 40K 43K 42K */
{39.0983, 38.963707, 40.961825, 39.963999, 42.960717, 41.962402, 0.0, 0.0, 0.0},
/* 40Ca 44Ca 42Ca 48Ca 43Ca 46Ca 45Ca 47Ca */
{40.078, 39.962591, 43.955480, 41.958618, 47.952533, 42.958766, 45.953689, 44.955480, 46.954543},
/* 45Sc 46Sc 47Sc 44Sc */
{44.955910, 44.955910, 45.955170, 46.952408, 43.959404, 0.0, 0.0, 0.0, 0.0},
/* 48Ti 46Ti 47Ti 49Ti 50Ti 44Ti */
{47.867, 47.947947, 45.952629, 46.951764, 48.947871, 49.944792, 43.959689, 0.0, 0.0},
/* 51V 50V 49V 48V */
{50.9415, 50.943962, 49.947161, 48.948517, 47.952257, 0.0, 0.0, 0.0, 0.0},
/* 52Cr 53Cr 50Cr 54Cr 51Cr */
{51.9961, 51.940509, 52.940651, 49.946046, 53.938882, 50.944768, 0.0, 0.0, 0.0},
/* 55Mn 53Mn 54Mn 56Mn */
{54.938049, 54.938047, 52.941291, 53.940361, 55.938906, 0.0, 0.0, 0.0, 0.0},
/* 56Fe 54Fe 57Fe 58Fe 60Fe 55Fe 59Fe 52Fe */
{55.845, 55.934939, 53.939612, 56.935396, 57.933277, 59.934080, 54.938296, 58.934877, 51.948114},
/* 59Co 60Co 57Co 56Co 58Co */
{58.933200, 58.933198, 59.933819, 56.936294, 55.939841, 57.935755, 0.0, 0.0, 0.0},
/* 58Ni 60Ni 62Ni 61Ni 64Ni 59Ni 63Ni */
{58.6934, 57.935346, 59.930788, 61.928346, 60.931058, 63.927968, 58.934349, 62.929669, 0.0},
/* 63Cu 65Cu 67Cu 64Cu */
{63.546, 62.939598, 64.927793, 66.927747, 63.929765, 0.0, 0.0, 0.0, 0.0},
/* 64Zn 66Zn 68Zn 67Zn 70Zn 65Zn 69Zn */
{65.39, 63.929145, 65.926034, 67.924846, 66.927129, 69.925325, 64.929243, 69.926552, 0.0},
/* 69Ga 71Ga 67Ga 72Ga */
{69.723, 68.925580, 70.924700, 66.928420, 71.926365, 0.0, 0.0, 0.0, 0.0},
/* 74Ge 72Ge 70Ge 73Ge 76Ge 68Ge 71Ge 77Ge */
{72.61, 73.921177, 71.922079, 69.924250, 72.923463, 75.921401, 67.928096, 70.924250, 76.923548},
/* 75As 73As 76As 74As */
{74.92160, 74.921594, 72.923827, 75.922393, 73.923827, 0.0, 0.0, 0.0, 0.0},
/* 80Se 78Se 82Se 76Se 77Se 74Se 75Se */
{78.96, 79.916520, 77.917308, 81.916698, 75.919212, 76.919912, 73.922475, 74.922521, 0.0},
/* 79Br 81Br 77Br 82Br */
{79.904, 78.918336, 80.916289, 76.921378, 81.914802, 0.0, 0.0, 0.0, 0.0},
/* 84Kr 86Kr 82Kr 83Kr 80Kr 78Kr 85Kr */
{83.80, 83.911507, 85.910616, 81.913482, 82.914135, 79.916380, 77.920400, 84.912531, 0.0},
/* 85Rb */
{85.4678, 84.9117, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 88Sr 84Sr 86Sr 87Sr */
{87.62, 87.9056, 83.9134, 85.9094, 86.9089, 0.0, 0.0, 0.0, 0.0},
/* 89Y */
{88.90585, 88.9054, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 90Zr 91Zr 92Zr 94Zr */
{91.224, 89.9043, 90.9053, 91.9046, 93.9061, 0.0, 0.0, 0.0, 0.0},
/* 93Nb */
{92.90638, 92.9060, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 98Mo 92Mo 95Mo 96Mo */
{95.94, 97.9055, 91.9063, 94.90584, 95.9046, 0.0, 0.0, 0.0, 0.0},
/* Tc */
{98.9063, 98.9062, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 102Ru 99Ru 100Ru 104Ru */
{101.07, 101.9037, 98.9061, 99.9030, 103.9055, 0.0, 0.0, 0.0, 0.0},
/* 103Rh */
{102.90550, 102.9048, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 106Pd 104Pd 105Pd 108Pd */
{106.42, 105.9032, 103.9036, 104.9046, 107.90389, 0.0, 0.0, 0.0, 0.0},
/* 107Ag 109Ag */
{107.8682, 106.90509, 108.9047, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 114Cd 110Cd 111Cd 112Cd */
{112.411, 113.9036, 109.9030, 110.9042, 111.9028, 0.0, 0.0, 0.0, 0.0},
/* 115In 113In */
{14.818, 114.9041, 112.9043, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 118Sn 116Sn 117Sn 119Sn */
{118.710, 117.9018, 115.9021, 116.9031, 118.9034, 0.0, 0.0, 0.0, 0.0},
/* 121Sb 123Sb */
{121.760, 120.9038, 122.9041, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 130Te 125Te 126Te 128Te */
{127.60, 129.9067, 124.9044, 125.9032, 127.9047, 0.0, 0.0, 0.0, 0.0},
/* 127I */
{126.90447, 126.9004, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 132Xe 129Xe 131Xe 134Xe */
{131.29, 131.9042, 128.9048, 130.9051, 133.9054, 0.0, 0.0, 0.0, 0.0},
/* 134Cs */
{132.90545, 133.9051, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 138Ba 134Ba 135Ba 136Ba */
{137.327, 137.9050, 133.9043, 134.9056, 135.9044, 0.0, 0.0, 0.0, 0.0},
/* 139La 138La */
{138.9055, 138.9061, 137.9068, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 140Ce 138Ce 142Ce */
{140.116, 139.9053, 137.9057, 141.9090, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 141Pr */
{140.90765, 140.9074, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 142Nd 143Nd 144Nd 146Nd */
{144.24, 141.9075, 142.9096, 143.9099, 145.9127, 0.0, 0.0, 0.0, 0.0},
/* Pm */
{144.9127, 145.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 152Sm 147Sm 149Sm 154Sm */
{150.36, 151.9195, 146.9146, 148.9169, 153.9220, 0.0, 0.0, 0.0, 0.0},
/* 153Eu 151Eu */
{151.964, 152.9209, 150.9196, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 158Gd 156Gd 157Gd 160Gd */
{157.25, 157.9241, 155.9221, 156.9339, 159.9271, 0.0, 0.0, 0.0, 0.0},
/* 159Tb 151Tb */
{158.92534, 158.9250, 150.9230, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 164Dy 161Dy 162Dy 163Dy */
{162.50, 163.9288, 160.9266, 161.9265, 162.9284, 0.0, 0.0, 0.0, 0.0},
/* 165Ho */
{164.93032, 164.9303, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 166Er 167Er 168Er 170Er */
{167.26, 165.9304, 166.9320, 167.9324, 169.9355, 0.0, 0.0, 0.0, 0.0},
/* 169Tm */
{168.93421, 168.9344, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 174Yb 171Yb 172Yb 173Yb */
{173.04, 173.9390, 170.9365, 171.9366, 172.9383, 0.0, 0.0, 0.0, 0.0},
/* 175Lu */
{174.967, 174.9409, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 180Hf 177Hf 178Hf 179Hf */
{178.49, 179.9468, 176.9435, 177.9439, 178.9460, 0.0, 0.0, 0.0, 0.0},
/* 181Ta 180Ta */
{180.9479, 180.9480, 179.9415, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 184W 182W 183W 186W */
{183.84, 183.9510, 181.9483, 182.9503, 185.9543, 0.0, 0.0, 0.0, 0.0},
/* 187Re 185Re */
{186.207, 186.9560, 184.9530, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 190Os 188Os 189Os */
{190.23, 189.9586, 187.9560, 188.9586, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 193Ir 191Ir */
{192.217, 192.9633, 190.9609, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 195Pt 194Pt 196Pt 198Pt */
{195.078, 194.9648, 193.9628, 195.9650, 197.9675, 0.0, 0.0, 0.0, 0.0},
/* 197Au */
{196.96655, 196.9666, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 202Hg 199Hg 200Hg 201Hg */
{200.59, 201.9706, 198.9683, 199.9683, 200.9703, 0.0, 0.0, 0.0, 0.0},
/* 205Tl 203Tl */
{204.3833, 204.9745, 202.9723, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 208Pb 204Pb 206Pb 207Pb */
{207.2, 207.9766, 203.9730, 205.9745, 206.9759, 0.0, 0.0, 0.0, 0.0},
/* 209Bi 211Bi */
{208.98038, 208.9804, 210.9873, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 209Po 206Po 207Po 208Po */
{208.9824, 208.9825, 205.9805, 206.9816, 207.9813, 0.0, 0.0, 0.0, 0.0},
/* 211At */
{209.9871, 210.9875, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 222Rn 210Rn 211Rn 212Rn */
{222.0176, 222.0175, 209.9897, 210.9906, 211.9907, 0.0, 0.0, 0.0, 0.0},
/* 223Fr 212Fr 221Fr */
{223.0197, 223.0198, 211.9960, 221.0142, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 226Ra */
{226.0254, 226.0254, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 227Ac */
{227.0277, 227.0278, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 232Th 228Th 229Th 230Th */
{232.0381, 232.0382, 228.0287, 229.0316, 230.0331, 0.0, 0.0, 0.0, 0.0},
/* 231Pa 234Pa */
{231.03588, 231.0359, 234.0430, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 238U 234U 235U 236U */
{238.0289, 238.0508, 234.0409, 235.0439, 236.0457, 0.0, 0.0, 0.0, 0.0},
/* 237Np 236Np */
{237.0482, 237.0480, 236.0466, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 242Pu 239Pu 240Pu */
{244.0642, 242.0587, 239.0522, 240.0540, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 243Am 241Am */
{243.0614, 243.0614, 241.0567, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 246Cm 245Cm */
{247.0703, 246.0674, 245.0653, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 247Bk */
{247.0703, 247.0702, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 249Cf 250Cf */
{251.0796, 249.0748, 250.0766, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 252Es 253Es 254Es */
{252.0830, 252.0829, 253.0847, 254.0881, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 252Fm 250Fm 254Fm */
{257.0951, 252.0827, 250.0795, 254.0870, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 255Md */
{258.0984, 255.0906, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 259No */
{259.1011, 259.100931, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 260Lr */
{262.110, 260.105320, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 261Rf 257Rf 259Rf */
{261.1089, 261.108690, 257.102950, 259.105530, 0.0, 0.0, 0.0, 0.0, 0.0},
/* 262Db 258Db */
{262.1144, 262.113760, 258.109020, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* Sg */
{263.1186, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* Bh */
{264.12, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* Hs */
{265.1306, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0},
/* Mt */
{268.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0}};
char pse[LASTELEMENT][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", "Rf",
"Db", "Sg", "Bh", "Hs", "Mt"};
int electrons[LASTELEMENT] = {
1, 0,-1,-1,-1, 4, 5, 6,
7, 0,-1,-1,-1, 4, 5, 6,
7, 0,-1,-1,-1,-1,-1,-1,
-1,-1,-1,-1,-1,-1,-1, 4,
-1,-1, 7, 0,-1,-1,-1,-1,
-1,-1,-1,-1,-1,-1,-1,-1,
-1,-1,-1,-1, 7, 0,-1,-1,
-1,-1,-1,-1,-1,-1,-1,-1,
-1,-1,-1,-1,-1,-1,-1,-1,
-1,-1,-1,-1,-1,-1,-1,-1,
-1,-1,-1,-1,-1,-1, 0,-1,
-1,-1,-1,-1,-1,-1,-1,-1,
-1,-1,-1,-1,-1,-1,-1,-1,
-1,-1,-1,-1,-1};
|
