The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules

Eduardo V. Ludeña, Darío Arroyo, Edison X. Salazar, Jorge Vallejo

Producción científica: Capítulo del libro/informe/acta de congresoCapítulorevisión exhaustiva

5 Citas (Scopus)

Resumen

We deal with different representations of the noninteracting kinetic energy functional for the purpose of examining their effect upon the generation of shell structure in atoms. We decompose the noninteracting functional into a Weizsacker term plus a Pauli term where the latter is written as a product of the Thomas–Fermi ρ5/3(r) times the Pauli enhancement factor Fp[ρ]. We examine the behavior of Fp[ρ] when it is given in terms of a Hartree–Fock orbital representation, of density-dependent orbitals generated through local-scaling transformations, and of the Liu–Parr power series expansion. In the latter, we compare the cases when the expansion coefficients have been expanded in an all-shell vs a shell-by-shell procedure. We apply these approximations to the aluminum atom. In particular, for this case, we examine in these different approximations, the role of the Pauli enhancement factor for the production of shell structure.

Idioma originalInglés
Título de la publicación alojadaNovel Electronic Structure Theory
Subtítulo de la publicación alojadaGeneral Innovations and Strongly Correlated Systems
EditoresPhilip E. Hoggan
EditorialAcademic Press Inc.
Páginas59-78
Número de páginas20
DOI
EstadoPublicada - 2018
Publicado de forma externa

Serie de la publicación

NombreAdvances in Quantum Chemistry
Volumen76
ISSN (versión impresa)0065-3276

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