Significant nonadiabatic effects in the C + CH reaction dynamics

Yang, Huan, Hankel, Marlies, Zheng, Yujun and Varandas, Antonio J. C. (2011) Significant nonadiabatic effects in the C + CH reaction dynamics. Journal of Chemical Physics, 135 2: 024306-1-024306-6. doi:10.1063/1.3599477

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Author Yang, Huan
Hankel, Marlies
Zheng, Yujun
Varandas, Antonio J. C.
Title Significant nonadiabatic effects in the C + CH reaction dynamics
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
1520-9032
Publication date 2011-07-14
Sub-type Article (original research)
DOI 10.1063/1.3599477
Open Access Status File (Publisher version)
Volume 135
Issue 2
Start page 024306-1
End page 024306-6
Total pages 6
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Collection year 2012
Language eng
Formatted abstract
Rigorous quantum nonadiabatic calculations are carried out on the two coupled electronic states (12A′ and 22A′) for the C + CH reaction. For all calculations, the initial wave packet was started from the entrance channel of the 12A′ state and the initial state of the CH reactant was kept in its ground rovibrational state. Reaction probabilities for total angular momenta J from 0 to 160 are calculated to obtain the integral cross section over an energy range from 0.005 to 0.8 eV collision energy. Significant nonadiabatic effects are found in the reaction dynamics. The branching ratio of the ground state and excited state of C2 produced is around 0.6, varying slightly with the collision energy. Also, a value of 2.52 × 10−11 cm3 molecule−1 s−1 for the state selected rate constant k (v = 0, j = 0) at 300 K is obtained, which may be seen as a reference in the future chemical models of interstellar clouds.
Keyword Angular momentum
Atom-molecule reactions
Carbon accounting
Excited states
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Official 2012 Collection
Australian Institute for Bioengineering and Nanotechnology Publications
 
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Created: Thu, 21 Jul 2011, 15:38:51 EST by Dr Marlies Hankel on behalf of Aust Institute for Bioengineering & Nanotechnology