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Computational Science and Its Applications – ICCSA 2005

Volume 3480 of the series Lecture Notes in Computer Science pp 1046-1053

Ab Initio and Empirical Atom Bond Formulation of the Interaction of the Dimethylether-Ar System

  • Alessandro CostantiniAffiliated withDipartimento di Chimica, Università di Perugia
  • , Antonio LaganàAffiliated withDipartimento di Chimica, Università di Perugia
  • , Fernando PiraniAffiliated withDipartimento di Chimica, Università di Perugia
  • , Assimo MarisAffiliated withDipartimento di Chimica Fisica Ciamician, Universita di Bologna
  • , Walther CaminatiAffiliated withDipartimento di Chimica Fisica Ciamician, Universita di Bologna

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Abstract

The main static features of the dimethylether-Ar cluster have been obtained by fitting spectroscopy measurements (with the support of ab initio calculations). The resulting estimates of the cluster structural features are compared with those obtained from a recently proposed atom-bond pairwise additive formulation of the interaction.