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Kohn–Sham description of equilibria and charge transfer in reactive systems

✍ Scribed by Roman F. Nalewajski

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 236 KB
Volume: 69
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)69:4<591::aid-qua17>3.0.co;2-2

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✦ Synopsis

The pure-and mixed-state descriptions of the charge transfer CT between complementary molecular subsystems are compared at the two-and three-state approximation levels. The CT chemical potential and hardness derivatives of the resulting energy expressions are discussed. The Kohn᎐Sham approach to the equilibria in such mutually closed, interacting subsystems is presented and specific algorithms for Ž . calculating the hardness matrix and Fukui functions FF in the reactant resolution are presented. The orbital relaxation accompanying populational displacements on subsystems is examined in a more detail and the in situ FF are expressed in terms of the FF matrix of reactants. The hardness matrix equalization rule is derived.

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