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Energy expressions for atomic configurations in the L–S coupling scheme
Author(s) -
Dinesha K. V.,
Iyer Suman B.,
Vishveshwara Saraswathi
Publication year - 1986
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.560300607
Subject(s) - hamiltonian (control theory) , atomic physics , valence electron , electron , physics , hamiltonian matrix , matrix (chemical analysis) , r matrix , coupling (piping) , chemistry , quantum mechanics , materials science , mathematics , mathematical optimization , eigenvalues and eigenvectors , symmetric matrix , chromatography , metallurgy
The matrix elements of the spin‐free Hamiltonian between two atomic configuration state functions ( CSF ' S ) in the L – S coupling scheme are expressed in terms of the atomic integrals F k 's and G k 's. Using these general expressions, the matrix elements have been obtained for all the atomic configurations with three valence electrons that have not been solved so far by earlier methods. The scope for applying this new approach to obtain the Auger line energies and the promotion energies of metals that involve more than two partially filled shells is indicated. The energy expressions for some of the relevant configurations are tabulated.