Quantum chemical study on hydrogen-bonding polymers using Elongation method

Hidenari Takishita, Yuuichi Orimoto, Kouji Yamada, Yuriko Aoki

    Research output: Contribution to conferencePaperpeer-review


    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.

    Original languageEnglish
    Number of pages1
    Publication statusPublished - 2005
    Event54th SPSJ Annual Meeting 2005 - Yokohama, Japan
    Duration: May 25 2005May 27 2005


    Other54th SPSJ Annual Meeting 2005

    All Science Journal Classification (ASJC) codes

    • General Engineering


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