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Atomic X α calculations based on E HFS (α) = E exp
Author(s) -
Tseng T. J.,
Hong S. H.,
Whitehead M. A.
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010112
Subject(s) - hartree–fock method , atomic physics , ionization , atomic orbital , hamiltonian (control theory) , ionization energy , chemistry , electron , physics , ion , quantum mechanics , mathematical optimization , mathematics
Abstract The total energies and one‐electron energies for first‐ and second‐row atoms were calculated by using the Hartree–Fock and the Hartree–Fock‐Slater Hamiltonian with X α orbitals, u i (α exp ); α was parametrized from E HFS (α exp ) = E exp . The E HF (α exp ) total energies are always higher than the Hartree–Fock energies for the atoms. The relation of the calculated ionization potential to the experimental ionization potential depends on the α used to define u i (α), α exp , or α HF .