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Effect of the intermolecular excitation in the vibrational predissociation dynamics of van der Waals complexes and the implications for control

AuthorsGarcía Vela, Alberto
Issue Date6-Mar-2014
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 118: 6395- 6406 (2014)
AbstractThe effect of intermolecular excitation on the vibrational predissociation lifetime is investigated systematically for different vdW complexes Rg-X 2(B, v') (Rg = rare gas atom, X = halogen atom) by means of wave packet simulations. The lifetime as a function of intermolecular excitation displays a pattern of maxima and minima, with a similar shape for the different Rg-X2(B, v') complexes. The pattern is consistent with previous experimental findings involving lifetimes of intermolecular excitations in similar systems. The structure of the lifetime pattern is found to be determined by the shape of the resonance wave functions in the two van der Waals degrees of freedom, and more specifically by the magnitude of the overlap between the wave function and the coupling responsible for predissociation. Lifetime maxima and minima are associated with minima and maxima of this overlap, respectively. Implications for control of the complex lifetime are discussed. © 2014 American Chemical Society.
Description12 pags.; 6 figs.; 2 tabs.
Publisher version (URL)http://dx.doi.org/10.1021/jp501184y
Identifiersdoi: 10.1021/jp501184y
issn: 1520-5215
Appears in Collections:(CFMAC-IFF) Artículos
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