Application of one-particle Green functions technique for calculation of vertical ionization potentials of closed-shell molecules described by CNDO/2 semiempirical Hamiltonian |
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Authors: | Stanislav Biskupič Ladislav Valko Vladimír Kvasnička |
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Affiliation: | (1) Department of Physical Chemistry, Slovak Technical University, Bratislava, Czechoslovakia;(2) Department of Organic Chemistry, Slovak Technical University, Bratislava, Czechoslovakia |
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Abstract: | A simple method of infinite summations of some dominant diagrams in the framework of the one-particle Green functions technique is suggested. This method for the calculation of the lowlying vertical ionization potentials of some simple closed-shell molecules described by CNDO/2 semiempirical Hamiltonian is applied. The obtained results are in quite-satisfactory agreement with the experimental values of the vertical ionization potentials measured by the photo-electron spectroscopy technique. |
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Keywords: | Vertical ionization potentials Green functions |
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