Quantum dynamics study of the N(D-2) + H-2 reaction and the effects of the potential energy surface on the propagation time

Hankel, M. and Yue, X.-F. (2012) Quantum dynamics study of the N(D-2) + H-2 reaction and the effects of the potential energy surface on the propagation time. Computational and Theoretical Chemistry, 990 23-29. doi:10.1016/j.comptc.2011.11.005


Author Hankel, M.
Yue, X.-F.
Title Quantum dynamics study of the N(D-2) + H-2 reaction and the effects of the potential energy surface on the propagation time
Journal name Computational and Theoretical Chemistry
ISSN 2210-271X
2210-2728
Publication date 2012-06-01
Year available 2011
Sub-type Article (original research)
DOI 10.1016/j.comptc.2011.11.005
Open Access Status Not yet assessed
Volume 990
Start page 23
End page 29
Total pages 7
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Language eng
Subject 1606 Physical and Theoretical Chemistry
1303 Biochemistry
3104 Condensed Matter Physics
Abstract Exact quantum wavepacket and quasi-classical trajectory calculations are carried out for the title reaction. The integral and differential cross sections as well as product state distributions are calculated for a wide range of collision energies and are in good agreement with the results from previous theoretical studies. We find that small inaccuracies in the potential energy surface can have a surprising effect on the dynamics due to some details of the implementation of the real wavepacket approach in our code. Artificial large negative values of the potential in an inaccessible region in effect reduce the size of the propagation step in real time making it impossible to converge the calculation with a feasible number of iterations.
Keyword N(d-2) + h-2
Real wavepacket approach
Cross section
Q-Index Code C1
Q-Index Status Confirmed Code
Grant ID LE0882357
21003062
2009QNKJ02
Institutional Status UQ
Additional Notes Available online: 11 November 2011.

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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