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.


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  (ERA 2012 Listed)    (ERA 2010 Rank A*)   Check publisher's open access policy
Publication date 2012-04
Sub-type Article
DOI 10.1063/1.4705426
Volume number 136
Issue number 16
ISSN 0021-9606;1089-7690
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
Low-Temperature
State
Collisions
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
Collections: Official 2013 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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