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Method for Molecular Electronic State Multiplet Structure Calculation in the Space of Xα-SW-Orbitals

Author

Listed:
  • I.A. TOPOL

    (All-Union Research Center for Surface and Vacuum Investigations, 2, Andreevskaja nab., 117334 Moscow, USSR)

  • V.I. POLYAKOV

    (Polytechnical Institute, 77, Polytechnicheskaja, 410016 Saratov, USSR)

Abstract

The SCF-Xα-scattered wave method(Xα-SW)as well as other versions of the density function approach cannot give a proper description of the open-shell many-electron energy levels and thus it is not always possible to reproduce electron spectra adequately by this method. We propose the following way to overcome this drawback of theXα-SW method. First one- and two-particle molecular integrals with Xα-SW molecular orbitals (MO) are calculated numerically. Then these integrals are used to evaluate Hamiltonian matrix elements (both diagonal and off-diagonal) in the basis of configuration state functions. The present scheme allows us to describe molecular electronic spectra in various approximations: a) one-configurational frozen orbitals approach; b) ΔSCF; c) configuration interaction (CI). Our method gives an opportunity to go beyond the muffin-tin (MT) approximation for a potential; inherent in theXα-SW method. In theXα-SW-MO basis it is simple enough to construct the full electron Hamiltonian matrix elements for various open-shell systems.

Suggested Citation

  • I.A. Topol & V.I. Polyakov, 1991. "Method for Molecular Electronic State Multiplet Structure Calculation in the Space of Xα-SW-Orbitals," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 2(01), pages 510-514.
    • Handle: RePEc:wsi:ijmpcx:v:02:y:1991:i:01:n:s0129183191000792
    DOI: 10.1142/S0129183191000792
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