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97 lines
1.8 KiB
Python
97 lines
1.8 KiB
Python
"""
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Physical constants and conversion factors
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"""
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E_MASS = 0.000548579903
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AU_TO_EV = 27.2113838565563
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EV_TO_AU = 1 / AU_TO_EV
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WAVENUMBER_TO_AU = 1 / 219474.631370540
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AU_TO_JOULES = 4.35974393937059e-18
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kB = 1.3806504e-23 / AU_TO_JOULES
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BOHR_TO_ANGSTROM = 0.52917720859
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# Atomic masses in amu (Dalton)
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# Source: www.angelo.edu/faculty/kboudrea/periodic/structure_mass.htm
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ATOMIC_MASSES = {
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"H": 1.00797,
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"He": 4.00260,
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"Li": 6.941,
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"Be": 9.01218,
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"B": 10.81,
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"C": 12.011,
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"N": 14.0067,
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"O": 15.9994,
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"F": 18.998403,
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"Ne": 20.179,
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"Na": 22.98977,
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"Mg": 24.305,
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"Al": 26.98154,
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"Si": 28.0855,
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"P": 30.97376,
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"S": 32.06,
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"Cl": 35.453,
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"Ar": 39.948,
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"K": 39.0983,
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"Ca": 40.08,
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"Sc": 44.9559,
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"Ti": 47.90,
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"V": 50.9415,
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"Cr": 51.996,
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"Mn": 54.9380,
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"Fe": 55.847,
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"Co": 58.9332,
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"Ni": 58.70,
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"Cu": 63.546,
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"Zn": 65.38,
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"Ga": 69.72,
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"Ge": 72.59,
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"As": 74.9216,
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"Se": 78.96,
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"Br": 79.904,
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"Kr": 83.80,
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"Rb": 85.4678,
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"Sr": 87.62,
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"Y": 88.9059,
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"Zr": 91.22,
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"Nb": 92.9064,
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"Mo": 95.94,
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"Ru": 101.07,
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"Rh": 102.9055,
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"Pd": 106.4,
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"Ag": 107.868,
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"Cd": 112.41,
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"In": 114.82,
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"Sn": 118.69,
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"Sb": 121.75,
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"I": 126.9045,
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"Te": 127.60,
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"Xe": 131.30,
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"Cs": 132.9054,
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"Ba": 137.33,
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"La": 138.9055,
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"Ce": 140.12,
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"Pr": 140.9077,
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"Nd": 144.24,
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"Sm": 150.4,
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"Eu": 151.96,
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"Gd": 157.25,
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"Tb": 158.9254,
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"Dy": 162.50,
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"Ho": 164.9304,
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"Er": 167.26,
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"Tm": 168.9342,
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"Yb": 173.04,
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"Lu": 174.967,
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"Hf": 178.49,
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"Ta": 180.9479,
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"W": 183.85,
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"Re": 186.207,
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"Os": 190.2,
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"Ir": 192.22,
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"Pt": 195.09,
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"Au": 196.9665,
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"Hg": 200.59,
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"Tl": 204.37,
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"Pb": 207.2,
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"Bi": 208.9804,
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}
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