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Atom-Bond Additive Potentials for Benzene-Rare Gas Clusters

  • Margarita Albertí
  • Antonio Laganà
  • Fernando Pirani
  • Massimiliano Porrini
  • David Cappelletti
Part of the Lecture Notes in Computer Science book series (LNCS, volume 3980)

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.

Keywords

Potential Energy Surface Benzene Molecule Stable Geometry Body Term Isomeric Abundance 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  • Margarita Albertí
    • 1
  • Antonio Laganà
    • 1
  • Fernando Pirani
    • 2
  • Massimiliano Porrini
    • 2
  • David Cappelletti
    • 3
  1. 1.Departament de Química Física, CERQT, Parc CientíficUniversitat de BarcelonaBarcelonaSpain
  2. 2.Dipartimento di ChimicaUniversità di PerugiaPerugiaItaly
  3. 3.Dipartimento di Ingegneria Civile ed AmbientaleUniversità di PerugiaPerugiaItaly

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