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Type: Artigo de periódico
Title: A Modification Of Koopmans' Theorem By Imposition Of The Virial Theorem In Molecules
Author: Custodio R.
Takahata Y.
Abstract: Imposition of the virial theorem on Koopmans' theorem permits the introduction of some relaxation effect in the electronic cloud of atomic (less than 5%) or molecular (less than 1.3% for the systems studied) systems and a partitioning of the ionization energy. The method is applied in some diatomic hydrides. It is observed that the imposition of the virial theorem improves the ionization of the innermost molecular orbitals significantly, while the improvement is negligible for the outermost orbitals. The ionization energy is divided among three different terms that elucidate some aspects of the nature of the ionization process. © 1987 Springer-Verlag.
Editor: Springer-Verlag
Rights: fechado
Identifier DOI: 10.1007/BF00527662
Date Issue: 1987
Appears in Collections:Unicamp - Artigos e Outros Documentos

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