分子性結晶の構造予測 : MDCPの開発とその応用 Prediction of the Structure of a Molecular Crystal : the MDCP Program and its Application

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Recently we have developed a method, based on a lattice-variable constant-pressure molecular dynamics, to predict the structure of a molecular crystal without any assumptions on the lattice constants and spatial symmetry. This method, coded in the MDCP program, has been applied successfully to CO<SUB>2</SUB>, benzene, pyrimidine, 1, 2-dimethoxyethane, and several molecules showing nonlinear optical properties. In addition, our method with the potential functions derived by an <I>ab initio</I> molecular orbital method predicted correctly the packing structure of CO<SUB>2</SUB> both at 1 atm and 20 GPa, and reproduced the phase transition observed at around 12 GPa, breaking new ground in predicting crystal structure of a molecule from its chemical composition.

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  • 日本結晶学会誌  

    日本結晶学会誌 37(1), 4-9, 1995-02-28 

    The Crystallographic Society of Japan

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各種コード

  • NII論文ID(NAID)
    10002023792
  • NII書誌ID(NCID)
    AN00188364
  • 本文言語コード
    JPN
  • 資料種別
    ART
  • ISSN
    03694585
  • NDL 記事登録ID
    3595181
  • NDL 雑誌分類
    ZM46(科学技術--地球科学--岩石・鉱物・鉱床)
  • NDL 請求記号
    Z15-138
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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