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Additive intermolecular potentials from ab initio calculations: Trends in Rg2-dihalogen van der Waals trimers

AuthorsDiez-Pardos, Carmen; Valdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Issue Date2007
CitationTheoretical Chemistry Accounts 118: 511- 517 (2007)
AbstractIn the present study, the validity of the pairwise additivity of the interactions, derived from the Rg2 and Rg-dihalogen CCSD(T) potentials, is investigated by means of ab initio electronic structure and quantum-mechanical calculations. The topology of the potential surfaces of three different types of Rg2-dihalogen vdW complexes is studied and general trends within the Rg2-dihalogen family are discussed. Calculations of vibrational energies, including all five intermolecular degrees of freedom, are performed on such pairwise-additive potentials. The results are compared with experimental data from high-resolution spectroscopy, and provide further information on the additivity of the intermolecular forces for the He2-dihalogen trimers. © 2007 Springer-Verlag.
Identifiersdoi: 10.1007/s00214-007-0368-5
issn: 1432-881X
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