Computation of vector coupling coefficients for atoms with one and two open shells in the Hartree–Fock approximation

Autor:	I. N. Eryomkin, Yu. B. Malykhanov
Rok vydání:	2011
Předmět:	Coupling Dipole Chemistry Computation Nuclear Theory Atom Physics::Atomic and Molecular Clusters Hartree–Fock method Physics::Atomic Physics Atomic physics Condensed Matter Physics Open shell Spectroscopy
Zdroj:	Journal of Applied Spectroscopy. 78:301-308
ISSN:	1573-8647 0021-9037
DOI:	10.1007/s10812-011-9463-4
Popis:	UDC 539.182 A new way to introduce and calculate vector coupling coefficients (VCCs) is proposed for computations in a Hartree–Fock approximation of atoms with one and two open shells. In the case of atoms with one open shell (Roothaan method), the obtained formulas for VCCs are applicable to the calculation of all terms of such atoms without exception. The VCCs are also calculated for a number of configurations of atoms with two open shells (Huzinaga method). The correctness of the obtained VCCs is confirmed by numerous calculations of energies and dipole polarizabilities for atoms with one and two open shells.
Databáze:	OpenAIRE
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