Please use this identifier to cite or link to this item:
Title: A new extended Hartfree-Fock function: The omega function.I
Authors: Smeyers, Yves G.
Delgado-Barrio, G.
Doreste-Suarez, L.
Martin-Gonzalez, J. M. 
Ruiz-Egea, E.
UNESCO Clasification: 2206 Física molecular
Issue Date: 1985
Publisher: 0166-1280
Journal: Journal of Molecular Structure: THEOCHEM 
Abstract: A new projection operator for building up wave-function for the ground state of atomic and molecular electronic systems is proposed. This operator interchanges essentially the α and β spin-functions of all the electron pairs in the wave-function. Using this new function, we call the omega function, the first order reduced density matrix and the natural configurational equivalence are deduced for the ground state of a four electron system. It is found that this function is roughly equivalent to a closed shell excited configuration expansion.
ISSN: 0166-1280
DOI: 10.1016/0166-1280(85)85136-8
Source: Journal of Molecular Structure: THEOCHEM [ISSN 0166-1280], v. 120, p. 431-436
Appears in Collections:Artículos
Show full item record

Google ScholarTM




Export metadata

Items in accedaCRIS are protected by copyright, with all rights reserved, unless otherwise indicated.