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

D. Cappelletti, M. Bartolomei, E. Carmona-Novillo, F. Pirani, G. Blanquet, F. Thibault

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    Abstract

    Integral 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.
    Original languageEnglish
    Article number064311
    JournalJournal of chemical physics
    Volume126
    Issue number6
    DOIs
    Publication statusPublished - 1 Jan 2007

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