Abstract: We derived the necessary conditions to which the vector coupling coefficients (VCC)amn and bmn, describing atomic L, S-multiplets of pMdN and dNs1 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 3d14p1, 3p43d3, and 3p53d3. 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].

Cite: Plakhutin B.N. , Arbuznikov A.V. , Trofimov A.B.
Coupling Coefficients for Systems with Two Open Electronic Shells: Transition Metal Ions with pMdN Configuration
International Journal of Quantum Chemistry. 1993. V.45. N4. P.363-383. DOI: 10.1002/qua.560450404 WOS Scopus РИНЦ ANCAN OpenAlex

Files: Full text from publisher

Dates:

Submitted:	Apr 7, 1992
Accepted:	Sep 6, 1992
Published online:	Oct 19, 2004

Identifiers:

Web of science:	WOS:A1993KG76100003
Scopus:	2-s2.0-84990666918
Elibrary:	28482490
Chemical Abstracts:	1993:154832
Chemical Abstracts (print):	118:154832
OpenAlex:	W2047951953

Citing:

DB	Citing
Web of science	9
Scopus	9
Elibrary	9
OpenAlex	8

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