Self-consistent-field perturbational approach to aperiodic polymers

Yuriko Aoki, Akira Imamura

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

A new perturbation method is proposed at the ab initio level to treat the various kinds of perturbations of polymer systems. The validity of our method is examined by comparing the results obtained with the perturbation method and the tight-binding self-consistent-field crystal orbital method. The total electronic energies obtained are in good agreement with each other for the two methods in the framework of the first-order perturbation theory. The present perturbational approach is promising for application to the more complicated aperiodic interaction on periodic polymers.

本文言語英語
ページ(範囲)95-105
ページ数11
ジャーナルJournal of Molecular Structure: THEOCHEM
235
1-2
DOI
出版ステータス出版済み - 10 1 1991
外部発表はい

All Science Journal Classification (ASJC) codes

  • 生化学
  • 凝縮系物理学
  • 物理化学および理論化学

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