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A New Approach to the Calculation of the Total Energy of a Diatomic Molecule in the First Order of Perturbation Theory

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Abstract

In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential energy of the interaction of an atom with another atom has the form of a polynomial of the fourth degree from the atomic-form factor. The numerical calculation is performed for the atomic-form factor in the approximation of wave functions, which approximate the solution of the Hartree–Fock equation for an isolated atom. It is shown that taking into account plasma oscillations of atomic electrons leads to a self-consistent system of equations, the numerical solution of which makes it possible to determine the elastic constant, that is, the value of the second derivative at the minimum potential energy of the molecule. The total energy for nitrogen and fluorine molecules is calculated.

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Funding

This study was carried out with the financial support of the Russian Foundation for Basic Research as part of research project no. 20-07-00236 a.

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Authors and Affiliations

  1. National Research University “Moscow Aviation Institute”, Strela Branch, 140181, Zhukovsky, Russia

    V. P. Koshcheev

  2. Tyumen Industrial University, Branch of Tyumen Industrial University in Surgut, 628403, Surgut, Russia

    Yu. N. Shtanov

Authors
  1. V. P. Koshcheev
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  2. Yu. N. Shtanov
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Correspondence to V. P. Koshcheev or Yu. N. Shtanov.

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The authors declare that they have no conflicts of interest.

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Koshcheev, V.P., Shtanov, Y.N. A New Approach to the Calculation of the Total Energy of a Diatomic Molecule in the First Order of Perturbation Theory. Tech. Phys. Lett. 48, 123–127 (2022). https://doi.org/10.1134/S1063785022040083

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  • DOI: https://doi.org/10.1134/S1063785022040083

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