Abstract: 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 dN (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 (14s9p5d)/[8s4p2d] 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. Copyright © 1992 John Wiley & Sons, Inc.

Cite: Plakhutin B.N. , Zhidomirov G.M. , Arbuznikov A.V.
Vector Coupling Coefficients for Calculations of Transition-Metal Atoms and Ions by the SCF Coupling Operator Method
International Journal of Quantum Chemistry. 1992. V.41. N2. P.311-325. DOI: 10.1002/qua.560410207 WOS Scopus РИНЦ ANCAN OpenAlex

Dates:

Submitted:	Apr 10, 1990
Accepted:	Feb 19, 1991
Published print:	Jan 20, 1992
Published online:	Oct 19, 2004

Identifiers:

Web of science:	WOS:A1992GT07800006
Scopus:	2-s2.0-84987101671
Elibrary:	28473448
Chemical Abstracts:	1992:67719
Chemical Abstracts (print):	116:67719
OpenAlex:	W2155409141

Citing:

DB	Citing
Web of science	25
Scopus	26
Elibrary	25
OpenAlex	21

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