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Calculation of the potential energy of the interaction of an electron with a molecule

  • Optics and Spectroscopy
  • Published:
Soviet Physics Journal Aims and scope

Abstract

We set forth a mathematically correct algorithm, simple in computer realization, for calculation of the potential energy of the interaction of an electron with a molecule and for the calculation of electric 2L-pole molecular moments in the framework of the Hartee-Fock-Roothaan method. The proposed method permits consideration of the dynamics of the problem of the dependence of the energy on oscillatory motion in the molecule.

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Authors
  1. M. D. Él'kin
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Additional information

Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 8, pp. 30–33, August, 1987.

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Él'kin, M.D. Calculation of the potential energy of the interaction of an electron with a molecule. Soviet Physics Journal 30, 668–671 (1987). https://doi.org/10.1007/BF00895940

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  • DOI: https://doi.org/10.1007/BF00895940

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