An accurate study of the dynamics of the C plus OH reaction on the second excited 1(4)A '' potential energy surface

Zanchet, A., Gonzalez-Lezana, T., Roncero, O., Jorfi, M., Honvault, P. and Hankel, M. (2012) An accurate study of the dynamics of the C plus OH reaction on the second excited 1(4)A '' potential energy surface. Journal of Chemical Physics, 136 16: 164309-1-164309-9. doi:10.1063/1.4705426

Attached Files (Some files may be inaccessible until you login with your UQ eSpace credentials)
Name Description MIMEType Size Downloads
UQ275307_OA.pdf Full text (open access) application/pdf 1.58MB 0

Author Zanchet, A.
Gonzalez-Lezana, T.
Roncero, O.
Jorfi, M.
Honvault, P.
Hankel, M.
Title An accurate study of the dynamics of the C plus OH reaction on the second excited 1(4)A '' potential energy surface
Formatted title
An accurate study of the dynamics of the C+OH reaction on the second excited 1 4A″ potential energy surface
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
Publication date 2012-04
Sub-type Article (original research)
DOI 10.1063/1.4705426
Open Access Status File (Publisher version)
Volume 136
Issue 16
Start page 164309-1
End page 164309-9
Total pages 9
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Collection year 2013
Language eng
Formatted abstract
The dynamics of the C( 3P)OH(X 2) → CO(a 3)H( 2S) on its second excited potential energy surface, 1 4A″, have been investigated in detail by means of an accurate quantum mechanical (QM) time-dependent wave packet (TDWP) approach. Reaction probabilities for values of the total angular momentum J up to 50 are calculated and integral cross sections for a collision energy range which extends up to 0.1 eV are shown. The comparison with quasi-classical trajectory (QCT) and statistical methods reveals the important role played by the double well structure existing in the potential energy surface. The TDWP differential cross sections exhibit a forward-backward symmetry which could be interpreted as indicative of a complex-forming mechanism governing the dynamics of the process. The QM statistical method employed in this study, however, is not capable to reproduce the main features of the possible insertion nature in the reactive collision. The ability to stop individual trajectories selectively at specific locations inside the potential energy surface makes the QCT version of the statistical approach a better option to understand the overall dynamics of the process.
Keyword Differential Cross-Sections
Quantum Dynamics
Insertion Reactions
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Article number 164309. Published online 26 April 2012.

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2013 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 3 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 3 times in Scopus Article | Citations
Google Scholar Search Google Scholar
Created: Tue, 05 Jun 2012, 03:15:29 EST by System User on behalf of Aust Institute for Bioengineering & Nanotechnology