Departmental Bulletin Paper トポロジカル参照系を用いた軌道共鳴エネルギーの新たな算出方法

大前, 貴之  ,  保志, 将人  ,  今井, 悠貴

11pp.29 - 36 , 2018-02-28 , 山口県立大学
Topological reference systems were generalized as a function of the perturbation to give the circular interaction propagation. Orbital resonance energy was defined as the quantum chemical reactivity index of the topological reference system using the generalized definition. The topological reference system defined newly includes real annular systems. Therefore, the orbital resonance energy was able to be defined without considering relations between the orbital energy of real systems and the orbital energy of topological reference systems.

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