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• W2012750960 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." @default.
• W2012750960 created "2016-06-24" @default.
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• W2012750960 date "2005-12-06" @default.
• W2012750960 modified "2023-10-18" @default.
• W2012750960 title "A Quantum Wave Packet Dynamics Study of the N(²D) + H₂ Reaction" @default.
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• W2012750960 doi "https://doi.org/10.1021/jp054572n" @default.
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