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Title: A Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reaction
Authors: Chu, Tian-Shu 
Han, Ke-Li 
Varandas, António J. C. 
Issue Date: 2006
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 110:4 (2006) 1666-1671
Abstract: We report a dynamics study of the reaction N(2D) + H2 (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 NH2(12A‘‘) 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
ISSN: 1089-5639
DOI: 10.1021/jp054572n
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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