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Coupling coefficients for systems with two open electronic shells: Transition metal ions with p M d N configuration
Author(s) -
Plakhutin B. N.,
Arbuznikov A. V.,
Trofimov A. B.
Publication year - 1993
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.560450404
Subject(s) - open shell , coupling (piping) , ion , operator (biology) , atomic physics , ab initio , symmetry (geometry) , ab initio quantum chemistry methods , hartree–fock method , chemistry , electron configuration , physics , quantum mechanics , molecule , materials science , mathematics , geometry , biochemistry , repressor , metallurgy , gene , transcription factor
We derived the necessary conditions to which the vector coupling coefficients (VCC) a mn and b mn , describing atomic L, S‐multiplets of p M d N and d N s 1 configurations (1 ⩽ N ⩽ 9, 1 ⩽ M ⩽ 5), should satisfy. It is shown that for two‐open‐shell systems under consideration the unknown VCC should satisfy not only usual restrictions resulting from the spheric symmetry, but also some additional equation introduced in the present paper in the form of a postulate. VCC obtained were used for the ab initio calculations (by the general SCF coupling operator method) of several transitionmetal atoms and ions with electronic configurations 3d 1 4p 1 , 3p 4 3d 3 , and 3p 5 3d 3 . To check the presented theory, we carried out a detailed comparison between these results and analogous data, obtained by the atomic Roothaan‐Hartree‐Fock method [2]. © 1993 John Wiley & Sons, Inc.