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Molecular Simulation Volume 26, 2001 - Issue 4
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Original Articles

Comparison of Different Three-site Interaction Potentials for Liquid Acetonitrile

E. Guàrdia Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Sor Eulàlia d' Anzizu s.n., B4-B5, 08034, Barcelona, Spain
,
R. Pinzón Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Sor Eulàlia d' Anzizu s.n., B4-B5, 08034, Barcelona, Spain
,
J. Casulleras Departament de Física i Enginyeria Nuclear, Universitat Politècnica de Catalunya, Sor Eulàlia d' Anzizu s.n., B4-B5, 08034, Barcelona, Spain
,
M. Orozco Departament de Bioquímica i Biologia Molecular, Universitat de Barcelona, Martí i Franquès 1, 08028, Barcelona, Spain
&
F. J. Luque Departament de Físicoquímica, Universitat de Barcelona, Diagonal s.n., 08028, Barcelona, Spain
Pages 287-306 | Received 01 Jun 2000, Accepted 01 Jun 2000, Published online: 23 Sep 2006
 
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Abstract

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 and 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.

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