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Methane calculations using the multiple‐scattering technique with x α exchange
Author(s) -
Danese J. Bryan
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060622
Subject(s) - ionization , methane , atomic physics , scattering , ionization energy , range (aeronautics) , chemistry , harmonic , potential energy , physics , materials science , ion , quantum mechanics , organic chemistry , composite material
Calculations for methane using the multiple‐scattering X α (MS X α) method are reported. The total energy, symmetric (“breathing” mode) potential energy curve, symmetric harmonic force constant, and ionization energies are given. Comparison reveals that all of these quantities compare well with typical Hartree‐Fock (HF) calculations with the ionization energies obtained and long‐range part of the potential energy curve being superior to HF.