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

I.A. Topol and V.I. Polyakov
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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

International Journal of Modern Physics C (IJMPC), 1991, vol. 02, issue 01, 510-514

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.

Date: 1991
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DOI: 10.1142/S0129183191000792

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