Comparison of different three-site interaction potentials for liquid acetonitrile

被引：57

作者：

Guàrdia, E

Pinzón, R

Casulleras, J

Orozco, M

Luque, FJ

机构：

[1] Univ Politecn Catalunya, Dept Fis & Engn Nucl, ES-08034 Barcelona, Spain

[2] Univ Barcelona, Dept Bioquim & Biol Mol, E-08028 Barcelona, Spain

[3] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain

来源：

MOLECULAR SIMULATION | 2001年 / 26卷 / 04期

关键词：

liquid acetonitrile; three-site models; structure; dynamics; dielectric properties;

D O I：

10.1080/08927020108024509

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Computer simulations of liquid acetonitrile at normal room conditions are reported. Both static and dynamic properties are analysed. Special attention is paid to the dielectric properties. A three-site interaction potential has been derived from ab initio calculations on the gas phase dimer acid a comparison with different three-site interaction potentials available in the literature is presented. The suitability of three-site models to reproduce the properties of the real liquid is discussed by comparing computer simulation results with experimental data.

引用

页码：287 / 306

页数：20

共 38 条

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ALLEN MP, 1987, COMPUTER SIMULATION, pCH5

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