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Title

Intermolecular interaction potentials for the Ar–C2H2, Kr–C2H2, and Xe–C2H2 weakly bound complexes: Information from molecular beam scattering, pressure broadening coefficients, and rovibrational spectroscopy

AuthorsCappelletti, David; Bartolomei, Massimiliano CSIC ORCID ; Carmona-Novillo, Estela CSIC; Pirani, Fernando
Issue Date13-Feb-2007
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 126(6): 064311 (2007)
AbstractIntegral cross sections and pressure broadening coefficients have been measured for the acetylene-krypton complex, by molecular beam scattering and by high resolution IR spectroscopy, respectively. A new potential energy surface (PES) is proposed to describe structure and dynamical properties of this prototypical weakly bound complex. The PES has been parametrized exploiting a novel atom-bond pairwise additive scheme and has been fitted to the experimental data. A similar PES has been obtained for the acetylene-xenon system by a proper scaling of the interaction parameters of the krypton case, based on empirical considerations. These PESs together with that recently proposed by the same authors [J. Phys. Chem. 109, 8471 (2005)] for the acetylene-argon case have been employed for close coupling calculations of the pressure broadening cross sections and for a characterization of the rovibrational structure of the complexes.
Description10 pages, 8 figures, 6 tables.
Publisher version (URL)http://dx.doi.org/10.1063/1.2434174
URIhttp://hdl.handle.net/10261/21367
DOI10.1063/1.2434174
ISSN0021-9606
Appears in Collections:(CFMAC-IFF) Artículos

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