Perturbational approach to the interaction between a polymer and a small molecule

Akira Imamura, Yuriko Aoki, Sándor Suhai, Jänos Ladik

研究成果: Contribution to journalArticle査読

8 被引用数 (Scopus)

抄録

The perturbational method developed in the present paper is applied to the interaction between a polymer and a small molecule using a few simple model systems. The validity of our method is studied by comparing the results obtained with the perturbation method and the tight binding (SCF) crystal orbital method. The total electronic energies and charge distributions obtained are in good agreement with each other for the two methods. This result leads to the conclusion that the present perturbational approach is promising for application to interactions between real polymers and impurities.

本文言語英語
ページ(範囲)5727-5734
ページ数8
ジャーナルThe Journal of Chemical Physics
83
11
DOI
出版ステータス出版済み - 1 1 1985
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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