Quantum chemical study on hydrogen-bonding polymers using Elongation method

Hidenari Takishita, Yuuichi Orimoto, Kouji Yamada, Yuriko Aoki

    研究成果: Contribution to conferencePaper査読

    抄録

    Ab initio quantum chemical calculation requires Order-N3 or Order-N4 method at the level of ab initio method. (N: the number of atomic orbitals) and thus, ab initio calculations are quite difficult to treat large organic systems. In this study, the elongation method that was developed in our laboratory to synthesize efficiently the electronic states of huge polymers was applied to hydrogen-bonding polymers. As a result, the calculation time for poly-glycine using the Elongation method is order-N. In addition, it was found the results obtained by the Elongation method were in excellent agreement with those by the conventional method. Moreover, the geometry optimization technique was incorporated into elongation method and applied to polyglycine, imidazole chain and so on.

    本文言語英語
    ページ803
    ページ数1
    出版ステータス出版済み - 2005
    イベント54th SPSJ Annual Meeting 2005 - Yokohama, 日本
    継続期間: 5 25 20055 27 2005

    その他

    その他54th SPSJ Annual Meeting 2005
    国/地域日本
    CityYokohama
    Period5/25/055/27/05

    All Science Journal Classification (ASJC) codes

    • 工学(全般)

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