Ab initio and empirical atom bond formulation of the interaction of the dimethylether-ar system

Authors:
Alessandro Costantini;Antonio Laganà;Fernando Pirani;Assimo Maris;Walther Caminati
Affiliations:
Dipartimento di Chimica, Università di Perugia, Perugia;Dipartimento di Chimica, Università di Perugia, Perugia;Dipartimento di Chimica, Università di Perugia, Perugia;Dipartimento di Chimica Fisica Ciamician, Universita di Bologna, Bologna;Dipartimento di Chimica Fisica Ciamician, Universita di Bologna, Bologna
Venue:
ICCSA'05 Proceedings of the 2005 international conference on Computational Science and its Applications - Volume Part I
Year:
2005

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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.