Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/69589
Type: Artigo de periódico
Title: HOLE LOCALIZATION VERSUS DELOCALIZATION IN SYMMETRICAL MOLECULAR-IONS
Author: KINTOP, JA
MACHADO, WVM
FERREIRA, LG
Abstract: Hartree-Fock (HF) and local-density approximation (LDA) calculations of holes in symmetric molecular ions lead to conflicting results on the sign of the energy associated with reducing the symmetry. According to the HF theory, this energy can only be negative because it corresponds to a less restricted wave function. According to the LDA, it can only be positive because it is mostly electrostatic force that concentrate the hole charge in the vicinity of a single atom. In the present paper, we discuss these diverging views and present some LDA results for molecular ions with broken symmetry.
Country: EUA
Editor: American Physical Soc
Rights: aberto
Identifier DOI: 10.1103/PhysRevA.43.3348
Date Issue: 1991
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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