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
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.
日本結晶学会誌 37(1), 4-9, 1995-02-28
The Crystallographic Society of Japan