Issue 39, 2006

Quasi-classical trajectories study of Ne79Br2(B) vibrational predissociation

Abstract

A full-dimensional quasi-classical trajectories study on the vibrational predissociation (VP) of the Ne79Br2(B) complex is presented. Following the most recent experiments, the Br2(B) vibrational levels v′ = 16–29 were explored. The total angular momentum, J, was taken to be zero, and a semiclassical Franck–Condon model to compute initial conditions from quantum distributions was employed. Predissociation lifetimes were extracted from Ne79Br2 population decay by using two different exponential laws. Predicted lifetimes are in excellent agreement with the last experimental results [J. A. Cabrera, C. R. Bieler, B. C. Olbricht, W. E. van der Veer and K. C. Janda, J. Chem. Phys., 2005, 123, 054311]. The Br2 fragment ro-vibrational distributions resulting from the VP of the molecule were obtained from the statistics of classical magnitudes using the standard binning procedure. Computed rotational distributions (for the Δv′ = −1, −2 channels) are also in very good agreement with the experimental results [M. Nejad-Sattari and T. A. Stephenson, J. Chem. Phys., 1997, 106 5454]. The influence of two quantum effects—the closing of the Δv′ = −1 dissociation channel and the intramolecular vibrational relaxation (IVR) mechanism—on the agreement with experimental rotational distributions, is discussed. Due to the classical character of our calculations and the binning procedure we used, the agreement of computed vibrational distributions with experimental and quantum theoretical is qualitative. For instance, for v′ = 28—for which the Δv′ = −1 channel is experimentally found to be closed—the Δv′ = −2 channel becomes statistically more significant. A discussion on the viability of similar quasi-classical methods to model the VP dynamics of analogous clusters is presented.

Graphical abstract: Quasi-classical trajectories study of Ne79Br2(B) vibrational predissociation

Article information

Article type
Paper
Submitted
24 Apr 2006
Accepted
30 Aug 2006
First published
13 Sep 2006

Phys. Chem. Chem. Phys., 2006,8, 4550-4558

Quasi-classical trajectories study of Ne79Br2(B) vibrational predissociation

M. L. González-Martínez, J. Rubayo-Soneira and K. Janda, Phys. Chem. Chem. Phys., 2006, 8, 4550 DOI: 10.1039/B605585K

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