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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 54, 1985 - Issue 6
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Original Articles

Molecular dynamics simulation of liquid CH2Cl2 and CHCl3 with new pair potentials

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Pages 1261-1274 | Received 23 Nov 1984, Accepted 17 Dec 1984, Published online: 23 Aug 2006
 

Abstract

Molecular dynamics simulations of liquid dichloromethane CH2Cl2 and chloroform CHCl3 have been carried out at two different temperatures. The calculations are based on new pair potentials derived in part from ab initio data. 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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