Please use this identifier to cite or link to this item: http://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: http://hdl.handle.net/10316/12867
ISSN: 1089-5639
DOI: 10.1021/jp054572n
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
A Quantum Wave Packet Dynamics Study.pdf136.49 kBAdobe PDFView/Open
Show full item record

Page view(s)

304
checked on Nov 26, 2020

Download(s)

169
checked on Nov 26, 2020

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.