Equations for Determination of Vector Coupling Coefficients in Systems with Two Open Shells. Ions of Transition Metals with pM dN Configuration | Sciact - CRIS-system of Boreskov Institute of Catalysis

Equations for Determination of Vector Coupling Coefficients in Systems with Two Open Shells. Ions of Transition Metals with pM dN Configuration Full article

Journal

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Output data

Year: 1992, Volume: 33, Number: 6, Pages: 775-785 Pages count : 11 DOI: 10.1007/BF00745597

Tags

Vanadium; Homogeneous Equation; Electronic Configuration; Arbitrary Parameter; Open Shell

Authors

Plakhutin B.N. ¹ , Arbuznikov A.V. ¹

Affiliations

1	Institute of Catalysis, Siberian Branch, Russian Academy of Sciences

An analysis is made of the necessary conditions that must be satisfied by vector coupling coefficients (VCCs) a(mn) and b(mn) characterizing individual L,S-multiplets in atomic configurations p(M)d(N) and s1dN (1 less-than-or-equal-to N less-than-or-equal-to 9.1 less-than-or-equal-to M less-than-or-equal-to 5). It is shown that in the systems with two open shells, the sought VCCs satisfy not only the known limitations that follow from spherical symmetry, but also a certain supplementary equation that is introduced in the present work in the form of a postulate. These VCCs obtained in the present work have been used in ab initio calculations, by the single coupling operator method, of atoms and ions of titanium and vanadium with configurations 3d(1)4p1, 3p(4)3d3, and 3p(5)3d3.

Plakhutin B.N. , Arbuznikov A.V.
Equations for Determination of Vector Coupling Coefficients in Systems with Two Open Shells. Ions of Transition Metals with pM dN Configuration

Journal of Structural Chemistry. 1992. V.33. N6. P.775-785. DOI: 10.1007/BF00745597 WOS Scopus РИНЦ OpenAlex

Плахутин Б.Н. , Арбузников А.В.
Уравнения для определения коэффициентов векторной связи в системах с двумя открытыми оболочками. Ионы переходных металлов с конфигурацией P(M)D(N)
Журнал структурной химии. 1992. Т.33. №6. С.8-20. РИНЦ ANCAN

Full text from publisher

Submitted:	Feb 5, 1992
Published print:	Nov 1, 1993

Web of science:	WOS:A1992LQ13100003
Scopus:	2-s2.0-34250079257
Elibrary:	31433689
OpenAlex:	W2036874643

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