Artículos de revistas
HOLE LOCALIZATION VERSUS DELOCALIZATION IN SYMMETRICAL MOLECULAR-IONS
Registro en:
Physical Review A. American Physical Soc, v. 43, n. 7, n. 3348, n. 3354, 1991.
1050-2947
WOS:A1991FG21600016
10.1103/PhysRevA.43.3348
Autor
KINTOP, JA
MACHADO, WVM
FERREIRA, LG
Institución
Resumen
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. 43 7 3348 3354