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https://hdl.handle.net/10316/12867
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 | URI: | https://hdl.handle.net/10316/12867 | ISSN: | 1089-5639 | DOI: | 10.1021/jp054572n | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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File | Description | Size | Format | |
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A Quantum Wave Packet Dynamics Study.pdf | 136.49 kB | Adobe PDF | View/Open |
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