A theoretical study of the ionized state of polymers with the localized molecular orbital method.
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概要
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A localized molecular orbital method for the investigation of the ionized state of polymers is presented. It is based on the Crystal Orbital Method(CO). By performing a super-cell method and Edmiston and Ruedenberg's LMO method, the Bloch function was transformed into a nearly completely localized Wannier function. Furthermore, the calculation of the configuration interaction was introduced to obtain more reasonable results. The present method was applied to polyacetylene (PA), polyethylene (PE), and polypropylene (PP). Ionization potentials of these polymers were calculated and compared with experimental and other theoretical results. All the calculations were performed using the CNDO/S approximation.
- 公益社団法人 日本化学会の論文
著者
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Imamura Akira
Department Of Electronic Engineering Graduate School Of Engineering The University Of Tokyo
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Ye Kehong
Department of Chemistry, Faculty of Science, Hiroshima University
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Taketoshi Masahiro
Department of Chemistry, Faculty of Science, Hiroshima University
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Imamura Akira
Department of Chemistry, Faculty of Science, Hiroshima University
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