A Study of the Upper and Lower Bounds of the Second-order Perturbation Energy
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概要
- 論文の詳細を見る
A method of calculation for the upper and lower bounds of the second-order perturbation energy is investigated. The expression for the upper bound is based on Hylleraas's variation perturbation condition and is an improved version of that obtained by Goodisman. The lower bound is based on the Temple-type inequality and is an improved version of that by Prager and Hirschfelder. The result is numerically tested for examples of the polarizability of a hydrogen atom and the coefficients (<I>C</I><SUB>5</SUB> and <I>C</I><SUB>8</SUB>) of the dispersion force between two separated hydrogen atoms, yielding fairly good results. Particularly, the results of the upper bound for <I>C</I><SUB>8</SUB> are the best so far calculated in a non-empirical way.
- 公益社団法人 日本化学会の論文
著者
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Fukui Kenichi
Department Of Chemistry Graduate School Of Science The University Of Tokyo
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Tanaka Kazuyoshi
Department Of Biofunctional Informatics Graduate School Of Health Care Sciences Tokyo Medical And De
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Yamabe Tokio
Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University
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Ishimaru Shingo
Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University
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