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A bond-bond description of the intermolecular interaction energy: The case of the weakly bound acetylene-hydrogen complex

AuthorsThibault, F.; Cappelletti, David; Pirani, Fernando; Bartolomei, Massimiliano
Issue Date2009
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 113: 14867- 14874 (2009)
AbstractA new semiempirical potential energy surface (PES) for the acetylene-hydrogen system has been derived by using the recently introduced bond-bond methodology. The proposed PES, expressed in an analytic form suitable for molecular dynamics simulations, involves a limited number of parameters, each one having a physical meaning and allowing the accurate description of the system also in the less stable configurations. The analysis of novel integral cross sections data, measured with nearly effusive molecular beams, combined with that of available pressure broadening coefficients of isotropic Raman lines at 143 K and IR lines at 173 and 295 K of C2H2 in H 2, provides a test of the reliability of the proposed PES and suggests also some refinements. An extensive comparison with a recent ab initio potential is also exploited. © 2009 American Chemical Society.
Identifiersdoi: 10.1021/jp905055n
issn: 1089-5639
Appears in Collections:(CFMAC-IFF) Artículos
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