Relationships between the third-order reactivity indicators in chemical density-functional theory

Cárdenas C; Echegaray, E; Chakraborty D.; Anderson, JSM; Ayers, PW

Abstract

Relationships between third-order reactivity indicators in the closed system [N, v (r)], open system [µ, v (r)], and density [? (r)] pictures are derived. Our method of derivation unifies and extends known results. Among the relationships is a link between the third-order response of the energy to changes in the density and the quadratic response of the density to changes in external potential. This provides a link between hyperpolarizability and the system's sensitivity to changes in electron density. The dual descriptor is a unifying feature of many of the formulas we derive. © 2009 American Institute of Physics.

Más información

Título según WOS: Relationships between the third-order reactivity indicators in chemical density-functional theory
Título según SCOPUS: Relationships between the third-order reactivity indicators in chemical density-functional theory
Título de la Revista: JOURNAL OF CHEMICAL PHYSICS
Volumen: 130
Número: 24
Editorial: AIP Publishing
Fecha de publicación: 2009
Idioma: English
URL: http://scitation.aip.org/content/aip/journal/jcp/130/24/10.1063/1.3151599
DOI:

10.1063/1.3151599

Notas: ISI, SCOPUS