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

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Journal of Applied Spectroscopy Aims and scope

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.

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Authors and Affiliations

  1. M. E. Evsev’ev Mordovian State Pedagogical Institute, 11a Studencheskaya St., Saransk, 430007, Russia

    I. N. Eryomkin & Yu. B. Malykhanov

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  1. I. N. Eryomkin
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  2. Yu. B. Malykhanov
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Correspondence to Yu. B. Malykhanov.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 78, No. 3, pp. 325–332, May–June, 2011.

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Eryomkin, I.N., Malykhanov, Y.B. Computation of vector coupling coefficients for atoms with one and two open shells in the Hartree–Fock approximation. J Appl Spectrosc 78, 301–308 (2011). https://doi.org/10.1007/s10812-011-9463-4

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  • DOI: https://doi.org/10.1007/s10812-011-9463-4

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