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JOURNALS // Zhurnal Srednevolzhskogo Matematicheskogo Obshchestva // Archive

Trudy SVMO, 2008, Volume 10, Number 2, Pages 45–54 (Mi svmo94)

Calculation of vector coupling coefficients (VCC) for atoms with several open shells within the framework of the Huzinaga method

Yu. B. Malykhanov, I. N. Eryomkin

Mordovian State Pedagogical Institute

Abstract: The article deals with the problem of the calculation of vector coupling coefficients within the framework of the Huzinaga method for atoms with two- and three-open shells of different symmetry species. The authors point out that the original formula for the energy of the interaction of the electrons of open shells has rather limited character and can be applied for a very narrow class (group) of configurations. The authors propose a new ideology of the introduction of vector coupling coefficients into Huzinaga method. The authors consider that this ideology can be used for two- and three-open shells of different symmetry. The authors also give the solution of same equations dealing with the new vector coupling coefficients.

Keywords: vector coupling coefficients, Huzinaga method, open shells.

UDC: 539.192

Received: 30.09.2008



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