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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.

 

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