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Type: Artigo de periódico
Title: The Virial Theorem As An Entail For Koopmans' Theorem In Atomic Calculations
Author: Custodio R.
Abstract: The "frozen" approximation in the Koopmans' theorem suggests that the virial theorem is not obeyed. By imposing the virial theorem to Koopmans' theorem, we observe that the ionization potential of an atomic orbital is directly related to the respective kinetic energy and that the virial theorem introduces some reorganization effect on the electronic cloud. The quantity of reorganization introduced is not hazard, depending on the type of atom as well as the atomic orbital. © 1985 Springer-Verlag.
Editor: Springer-Verlag
Rights: fechado
Identifier DOI: 10.1007/BF00529302
Date Issue: 1985
Appears in Collections:Unicamp - Artigos e Outros Documentos

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