Atomic SCF loge localized wave functions

Eduardo V. Ludeña

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Resumen

We report in this work SCF atomic calculations for Li, Be, B, C, and Ne using a basis set of completely loge‐localized functions. For these second row atoms the total volume R3 was partitioned into a spherical loge of radius R and its volume complement. The loge‐localized basis functions were constructed as a product of Slater‐type orbitals and a cut‐off factor. The energy values obtained differ significantly from the Hartree–Fock ones indicating that the delocalization effects—not included in these calculations—are important.

Idioma originalInglés
Páginas (desde-hasta)715-723
Número de páginas9
PublicaciónInternational Journal of Quantum Chemistry
Volumen11
N.º5
DOI
EstadoPublicada - may. 1977
Publicado de forma externa

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