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)


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.


Potential Energy Surface Benzene Molecule Stable Geometry Body Term Isomeric Abundance 
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© 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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