title: Relationships between the third-order reactivity indicators in chemical density-functional theory.
abstract: Relationships between third-order reactivity indicators in the closed system [N, v(r)], open system [mu, v(r)], and density [rho(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.
authors: Department of Chemistry, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
authors: Carlos
authors: C
authors: Cárdenas
authors: Eleonora
authors: E
authors: Echegaray
authors: Debajit
authors: D
authors: Chakraborty
authors: James S M
authors: JS
authors: Anderson
authors: Paul W
authors: PW
authors: Ayers