The hypervirial condition upon Coulson-Longuet-Higgins polarizabilities in the Hueckel model.

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概要

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• This paper describes a fundamental condition upon Coulson–Longuet–Higgins polarizabilities in the Hückel model. The condition, named the hypervirial condition upon polarizabilities, consists of linear equations to be fulfilled by polarizabilities, being derivable from the hypervirial condition upon site electron densities and bond orders. The hypervirial condition upon polarizabilities can lead us to various simple relationships between polarizabilities, aided by the two auxiliary conditions stemming from the conservation of the number of electrons and from the Hellmann–Feynman theorem. The relationships, being characteristic of a system, will be useful for considering the reactivity of the system within the Hückel model. Several examples for typical systems are given to illustrate how the hypervirial and the auxiliary conditions work practically.

• 公益社団法人 日本化学会の論文

著者

• ISIHARA Makoto

  Department of General Education, Shotoku Gakuen Women's Junior College

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