特集―分子性結晶のダイナミックス　分子性結晶の構造予測：　ＭＤＣＰの開発とその応用

• 平野 恒夫

  お茶の水女子大学理学部化学科

• 田島 暢夫

  東京大学大学院工学系研究科

書誌事項

タイトル別名

• Special Issue-Dynamics of Molecular Crystals. Prediction of the Structure of a Molecular Crystal: the MDCP Program.
• ブンシセイ ケッショウ ノ コウゾウ ヨソク MDCP ノ カイハツ ト ソノ

抄録

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 CO₂, benzene, pyrimidine, 1, 2-dimethoxyethane, and several molecules showing nonlinear optical properties. In addition, our method with the potential functions derived by an ab initio molecular orbital method predicted correctly the packing structure of CO₂ 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.

収録刊行物

• 日本結晶学会誌

  日本結晶学会誌 37 (1), 4-9, 1995

  日本結晶学会

詳細情報

• CRID: 1390282679064406784
• NII論文ID: 10002023792
• NII書誌ID: AN00188364
• DOI: 10.5940/jcrsj.37.4
• ISSN: 18845576
• ISSN: 03694585
• NDL書誌ID: 3595181
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I3595181
• 本文言語コード: ja
• データソース種別:
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• 抄録ライセンスフラグ: 使用不可