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  • Title: A quantum wave packet dynamics study of the N(2D) + H2 reaction.
    Author: Chu TS, Han KL, Varandas AJ.
    Journal: J Phys Chem A; 2006 Feb 02; 110(4):1666-71. PubMed ID: 16435830.
    Abstract:
    We report a dynamics study of the reaction N((2)D) + H(2) (v=0, j=0-5) --> NH + H using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for NH(2)(1(2)A' ') which has been modeled from accurate ab initio multireference configuration-interaction calculations. The calculated probabilities for (v=0, j=0-5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (v=0, j=0). A comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. Rate constants calculated using a uniform J-shifting scheme and averaged over a Boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. Comparisons with other theoretical results are also made.
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