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dc.contributor.authorChu, Tian-Shu-
dc.contributor.authorHan, Ke-Li-
dc.contributor.authorVarandas, António J. C.-
dc.identifier.citationThe Journal of Physical Chemistry A. 110:4 (2006) 1666-1671en_US
dc.description.abstractWe 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 madeen_US
dc.publisherAmerican Chemical Societyen_US
dc.titleA Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reactionen_US
item.fulltextCom Texto completo-
item.grantfulltextopen- de Ciências e Tecnologia, Universidade de Coimbra- de Coimbra- Chemistry Center-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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