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

Author

Cárdenas, Carlos, Echegaray, Eleonora, Chakraborty, Debajit, Anderson, James S. M., and Ayers, Paul W.

Subjects
REACTIVITY (Chemistry), NUCLEAR reactor reactivity, ELECTRON distribution, DENSITY functionals, ORGANIC chemistry, PARTICLES (Nuclear physics)
Abstract

Relationships between third-order reactivity indicators in the closed system [N, v(r)], open system [μ, v(r)], and density [ρ(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. [ABSTRACT FROM AUTHOR]

Published
2009
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