Catálogo de publicaciones - revistas
Journal of Computational Chemistry
Resumen/Descripción – provisto por la editorial
No disponible.
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Disponibilidad
Institución detectada | Período | Navegá | Descargá | Solicitá |
---|---|---|---|---|
No detectada | desde ene. 1980 / hasta dic. 2023 | Wiley Online Library |
Información
Tipo de recurso:
revistas
ISSN impreso
0192-8651
ISSN electrónico
1096-987X
País de edición
Estados Unidos
Cobertura temática
Tabla de contenidos
doi: 10.1002/jcc.27131
DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals
Elena O. Levina; Vladimir G. Tsirelson
<jats:title>Abstract</jats:title><jats:p>We introduce a fermionic potential<jats:italic>,</jats:italic> <jats:italic>,</jats:italic> as a comprehensive measure of electron (de)localization in atomic‐molecular systems. Unlike other common descriptors as ELF, LOL, etc., it characterizes all physical effects responsible for (de)localization of electrons, namely: an exchange hole depth, its tendency to change, a sensitivity of an exchange correlation hidden in a pair density and kinetic potential to local variations in electron density. Wells in the distribution correspond to the domains of maximum electron localization, while the potential's barriers prevent delocalization of electrons through them. It also estimates bond orders and successfully reveals the impact of chemical modifications or environmental effects on the delocalization of electrons in molecules and crystals. The components provide a unique opportunity to compare the influence of the mentioned physical effects on electron (de)localization. This merges physical and chemical views of electron delocalization using functions appearing in density functional theory.</jats:p>
Pp. 1817-1835