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Vector coupling coefficients for calculations of transition‐metal atoms and ions by the SCF coupling operator method
Author(s) -
Plakhutin B. N.,
Zhidomirov G. M.,
Arbuznikov A. V.
Publication year - 1992
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.560410207
Subject(s) - basis set , degenerate energy levels , coupling (piping) , basis (linear algebra) , atomic orbital , operator (biology) , chemistry , transformation (genetics) , matrix (chemical analysis) , ab initio quantum chemistry methods , atomic physics , ion , ab initio , computational chemistry , physics , molecular physics , quantum mechanics , molecule , mathematics , materials science , geometry , density functional theory , biochemistry , repressor , chromatography , transcription factor , metallurgy , gene , electron
We derived the necessary conditions to which the vector coupling coefficients ( VCC ) a mn ( u )and b mn ( u )describing atomic L , S ‐multiplets of the configurations d N (1 ≤ N ≤ 9), should satisfy. Special attention is paid to the states of non‐Roothaan type for which VCC depend on the choice of degenerate d ‐orbitals basis set determined within the accuracy up to an orthogonal transformation u . It is shown that for such states the direct sum of matrices ‖ a mn ( u ) ‖ and ‖ b mn ( u ) ‖ must be the non‐symmetric matrix. Obtained VCC were used for the ab initio calculations (basis set (14 s 9 p 5 d )/[8 s 4 p 2 d ] from [15]) on first‐row transition atoms (from Sc to Cu) to compare to similar calculations [16], in which the Peterson's VCC have been used, and with calculations [15] carried out by the atomic SCF program [4] as well.
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