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Issue 1, 2010
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Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions

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Abstract

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. 2009, 130, 114103]. 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. 1985, 82, 595], 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. 2006, 124, 014303] 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.

Graphical abstract: Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions

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Publication details

The article was received on 22 Aug 2009, accepted on 07 Oct 2009 and first published on 10 Nov 2009


Article type: Paper
DOI: 10.1039/B917292K
Citation: Phys. Chem. Chem. Phys., 2010,12, 115-122
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    Quasi-classical statistico-dynamical description of polyatomic photo-dissociations: state-resolved distributions

    M. L. González-Martínez, L. Bonnet, P. Larrégaray and J. Rayez, Phys. Chem. Chem. Phys., 2010, 12, 115
    DOI: 10.1039/B917292K

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