Self-consistent-field iterative transfer perturbation method and its application 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

8 被引用数 (Scopus)

抄録

An iterative transfer perturbation method is proposed to treat the interaction between a polymer and a small molecule at the level of the ab initio method. The validity of our method is examined by applying it to a simple model system and comparing the results with those from the conventional tight-binding SCF crystal orbital method. The interaction energies and charge distributions obtained are in excellent agreement between the two methods. The present perturbational approach is promising for application to the more complicated interaction between a polymer and impurities.

本文言語英語
ページ(範囲)1147-1152
ページ数6
ジャーナルThe Journal of Chemical Physics
89
2
DOI
出版ステータス出版済み - 1 1 1988
外部発表はい

All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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