Calculation of ionization potentials by many-body diagrammatic RSPT for open-shell systems with one unpaired electron

S. Biskupiˇc Department of Physical Chemistry, Faculty of Chemistry, Slovak Technical University, 880 37, Bratislava, Czechoslovakia

L. Valko Department of Physical Chemistry, Faculty of Chemistry, Slovak Technical University, 880 37, Bratislava, Czechoslovakia

V. Kvasniˇcka Department of Mathematics, Faculty of Chemistry, Slovak Technical University, 880 37, Bratislava, Czechoslovakia

Abstract

The many-body diagrammatic Rayleigh-Schrödinger perturbation theory (RSPT) is used for the calculation of ionization potentials of open-shell systems with one unpaired electron. This theoretical approach is tested on the simple examples of NO₂ and NF₂ molecules described by the INDO semi-empirical hamiltonian. The first- and second-order results are presented.

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Calculation of ionization potentials by many-body diagrammatic RSPT for open-shell systems with one unpaired electron

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Calculation of ionization potentials by many-body diagrammatic RSPT for open-shell systems with one unpaired electron

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