Please use this identifier to cite or link to this item: http://hdl.handle.net/10553/73403
Title: Omega function for molecular systems: lithium hydride
Authors: Smeyers, Y. G.
Delgado-Barrio, G.
Doreste-Suarez, Lorenzo
Martín González, Juan Manuel 
UNESCO Clasification: 2206 Física molecular
Issue Date: 1986
Journal: Journal of Molecular Structure 
Abstract: The omega function is defined as the best extended Hartee-Fock function that can be obtained after projection followed by antisymmetrization of a spin-unrestricted Hartree product of spinorbitals. This function is obtained by using a projector which gives rise to a linear combination of Slater determinants in which the α and β spinfunctions of each electron pair are interchanged. In previous papers, we proposed this model, and analized it in the ground states of three and four electron atomic systems. In this paper we present an application to a molecular system: LiH, and we compare the results with those obtained in other models.
URI: http://hdl.handle.net/10553/73403
ISSN: 0022-2860
DOI: 10.1016/0022-2860(86)85325-X
Source: Journal of Molecular Structure [ISSN 0022-2860], v. 143 (C), p. 561-564, (Enero 1986)
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