|Title:||A new extended Hartfree-Fock function: The omega function.I||Authors:||Smeyers, Yves G.
Martin-Gonzalez, J. M.
|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.||URI:||http://hdl.handle.net/10553/49473||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|
Items in accedaCRIS are protected by copyright, with all rights reserved, unless otherwise indicated.