Self-consistent-field variational approach to the interaction between a polymer and a small molecule

Yuriko Aoki, Akira Imamura, Keiji Morokuma

研究成果: Contribution to journalArticle査読

11 被引用数 (Scopus)

抄録

A variational SCF treatment based on a perturbational concept is developed and applied to the interaction between trans-polyacetylene and a small molecule. The validity of the present method is examined by comparing the results with those from the conventional tight-binding SCF crystal orbital method. The interaction energies and charge distributions obtained are in good agreement between the two methods. This result suggests that the present variational approach is promising for application to complicated interactions between a polymer and impurities.

本文言語英語
ページ(範囲)247-260
ページ数14
ジャーナルTheoretica Chimica Acta
75
4
DOI
出版ステータス出版済み - 7 1 1989
外部発表はい

All Science Journal Classification (ASJC) codes

  • カイロプラクティック

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