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À propos de : Phase Space Analysis of Formaldehyde Dissociation Branching and Comparison withQuasiclassical Trajectory Calculations        

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  • Phase Space Analysis of Formaldehyde Dissociation Branching and Comparison withQuasiclassical Trajectory Calculations
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  • We investigate the dependence of the branching ratio of formaldehyde dissociation to molecular and radicalproducts on the total energy and angular momentum and the HCO rotational state distributions by using acombination of transition state/Rice−Ramsperger−Kassel−Marcus theory and phase space theory. Comparisonsare made with recent quasiclassical trajectory (QCT) calculations [Farnum, J. D.; Zhang, X.; Bowman, J. M.J. Chem. Phys. 2007, 126, 134305]. The combined phase-space analysis is in semiquantitative agreementwith the QCT results for the rotational distributions of HCO but is only in qualitative agreement for thebranching ratio. Nevertheless, that level of agreement serves to provide insight into the QCT results, whichshowed suppression of the radical channel with increasing total angular momentum for a fixed total energy.
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