Molecular dynamics simulation of liquid CH2Cl2and CHCl3with new pair potentials
作者:
H.J. Böhm,
R. Ahlrichs,
期刊:
Molecular Physics
(Taylor Available online 1985)
卷期:
Volume 54,
issue 6
页码: 1261-1274
ISSN:0026-8976
年代: 1985
DOI:10.1080/00268978500100991
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Molecular dynamics simulations of liquid dichloromethane CH2Cl2and chloroform CHCl3have been carried out at two different temperatures. The calculations are based on new pair potentials derived in part fromab initiodata. The results on thermodynamics, static structure, self diffusion coefficients and the rotational motion are compared with experimental and other molecular dynamics results.
点击下载:
PDF (563KB)
返 回