Electronic loge localized functions for be

Eduardo V. Ludeňa, Viviana Amzel

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

8 Citas (Scopus)

Resumen

A model of complete loge localization is employed in the description of the electronic ground state wavefunction of the beryllium atom. The formal construction of loge localized functions by means of projection operators is discussed. The integrals over loge localized orbitals are approximated by integrals over HartreeFock (SCF) and Edmiston-Ruedenberg orbitals where the limits of integration have been modified to those of the loge boundaries. The loge localized function used here corresponds to a projected single Slater determinant. The corresponding value for the energy is found to be lower than the Hartree-Fock energy. This fact seems to indicate that the model employed in the present work, besides introducing considerable simplifications, is in addition, physically plausible.

Idioma originalInglés
Páginas (desde-hasta)5923-5927
Número de páginas5
PublicaciónJournal of Chemical Physics
Volumen52
N.º11
DOI
EstadoPublicada - 1970
Publicado de forma externa

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