Semiclassical statistico-dynamical description of polyatomic photo-dissociations: State-resolved distributions

Details Semiclassical statistico-dynamical description of polyatomic photo-dissociations: State-resolved distributions Semiclassical statistico-dynamical description of polyatomic photo-dissociations: State-resolved distributions

2009-08-20

arxiv.org/abs/0908.2969v2

Phys. Chem. Chem. Phys. 12, 115 (2010)

Physics

Chemical Physics

10 pages, 3 figures, submitted to Phys. Chem. Chem. Phys; v2: corrects Fig. 3 and its discussion

Scientific paper

10.1039/b917292k

An alternative methodology to investigate indirect polyatomic processes with quasi-classical trajectories is proposed, which effectively avoids any binning or weighting procedure while provides rovibrational resolution. Initial classical states are started in terms of angle-action variables to closely match the quantum experimental conditions and later transformed into Cartesian coordinates, following an algorithm very recently published [J. Chem. Phys. 130, 114103 (2009)]. Trajectories are then propagated using the 'association' picture, i.e. an inverse dynamics simulation in the spirit of the exit-channel corrected phase space theory of Hamilton and Brumer [J. Chem. Phys. 82, 595 (1985)], which is shown to be particularly convenient. Finally, an approximate quasi-classical formula is provided which under general conditions can be used to add possible rotational structures into the vibrationally-resolved quasi-classical distributions. To introduce the method and illustrate its capabilities, correlated translational energy distributions from recent experiments in the photo-dissociation of ketene at 308 nm [J. Chem. Phys. 124, 014303 (2006)] are investigated. Quite generally, the overall theoretical algorithm reduces the total number of trajectories to integrate and allows for fully theoretical predictions of experiments on polyatomics.

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