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Calculation of diatomic molecules with the lctoc method. Excited states of some homonuclear molecules and ions

  • Optics and Spectroscopy
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Abstract

Calculations are performed, using a basis of two-center functions described previously, for excited states of the following three-and four-electron compounds: H2 −, He2 +, He2, Li2 +2. High efficiency is demonstrated for the frozen ionic core approximation and the nonorthogonal orbital method in such calculations. For four-electron systems the practical feasibility of the frozen hybrid core approximation is demonstrated.

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Authors and Affiliations

  1. V. D. Kuznetsov Siberian Physicotechnical Institute, Tomsk State University, USSR

    V. N. Kirnos, B. F. Samsonov & E. I. Cheglokov

Authors
  1. V. N. Kirnos
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  2. B. F. Samsonov
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  3. E. I. Cheglokov
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Additional information

Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 53–56, August, 1987.

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Kirnos, V.N., Samsonov, B.F. & Cheglokov, E.I. Calculation of diatomic molecules with the lctoc method. Excited states of some homonuclear molecules and ions. Soviet Physics Journal 30, 689–692 (1987). https://doi.org/10.1007/BF00895945

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  • DOI: https://doi.org/10.1007/BF00895945

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