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Comparative studies of atomic independent‐particle potentials
Author(s) -
Talman J. D.,
Ganas P. S.,
Green A. E. S.
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.560160808
Subject(s) - wave function , hartree–fock method , excited state , dipole , atomic physics , virial theorem , potential energy , physics , slater determinant , chemistry , quantum mechanics , atomic orbital , galaxy , electron
A number of atomic properties are compared in various independent‐particle models for atoms. The models studied are the Hartree‐Fock method, a variationally optimized potential model, a parametrized analytic form of the same model, parametrized analytic models constructed to fit atomic energy levels, the so‐called Hartree‐Fock‐Slater model, and the X α model. The physical properties compared are single‐particle energy levels, total energies, and dipole polarizabilities. The extent to which the virial theorem is satisfied in the different models is also considered. The atoms Be, Ne, Ar, Kr, and Xe and ions O v and Al IV have been compared. The results show that the experimental properties can be well represented by several of the independent‐particle models. Since it has been shown that the optimized potential models yield wavefunctions that are almost the same as Hartree‐Fock wavefunctions, they provide a natural solution to the problem of extending the Hartree‐Fock method to excited states.