Product multiplet branching in the O(1D) + H2-->OH(2Pi) + H reaction

The Journal of Chemical Physics
Millard H AlexanderDavid E Manolopoulos

Abstract

The statistical model of atom-diatom insertion reactions is combined with coupled-states capture theory and used to calculate product multiplet-resolved integral cross sections for the title reaction. This involves an ab initio determination of the four electronic potential energy surfaces that correlate with the products ((1,3)A(') and (1,3)A(")), and an accurate description of the electronic and spin-orbit couplings between them. The dependence of the resulting cross sections on the final-state rotational quantum number shows a statistical behavior similar to that observed in earlier studies of the reaction in which only the lowest ((1)A(')) potential was retained. In addition, however, the present calculations provide information on the branching between the OH((2)Pi) multiplet levels. Although the two spin-orbit manifolds are predicted to be equally populated, we find a strong propensity for the formation of the Pi(A(')) Lambda-doublet states. These two predictions confirm the experimental results of Butler, Wiesenfeld, Gericke, Brouard, and their co-workers. The nonstatistical population of the OH Lambda-doublet levels is a consequence of the bond breaking in the intermediate H(2)O complex and is preserved through the mult...Continue Reading

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Citations

Feb 25, 2006·The Journal of Chemical Physics·Wenli WangJoão Brandão
Dec 15, 2005·The Journal of Chemical Physics·Sule AtahanEdward J Rackham
Oct 24, 2007·The Journal of Chemical Physics·Jacek A KłosMillard H Alexander
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