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Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters
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Workshop on Structures and Molecular Processes (SMP 2006)
Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters
Margarita Albertí1, Antonio Laganà1  , Fernando Pirani2, Massimiliano Porrini2 and David Cappelletti3
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On leave from: Departament de Química Física, CERQT, Parc Científic, Universitat de Barcelona, Martí i Franquès, 1. 08028
Barcelona, Spain |
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Dipartimento di Chimica, Università di Perugia, 06123 Perugia, Italy |
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Dipartimento di Ingegneria Civile ed Ambientale, Università di Perugia, 06123 Perugia, Italy |
Abstract
In the process of constructing a realistic a priori modeling of the solvation processes of the benzene molecule we have carried out a systematic comparison of the popular atom
atom representation of the interaction with the recently proposed atom bond model for the series of benzene-rare gas systems.
Calculated static and dynamic properties of this family of systems are discussed.
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