@Article{JAMS-6-1,
author = {Yunhui, Wang and Kaiming, Deng and Ruifeng, Lu},
title = {Quantum Dynamics Study of $H$ Exchange Reaction of $H'(^2S) + CH(X^2\Pi) → H(^2S) + CH'(X^2\Pi)$ and Isotope Reactions of $H(^2S)+CH(X^2\Pi)→C(^1D)+H_2(X^1\sum^+_g)$},
journal = {Journal of Atomic and Molecular Sciences},
year = {2015},
volume = {6},
number = {1},
pages = {11--22},
abstract = {<p style="text-align: justify;">By using the time-dependent quantum wave packet method, we report a detailed
dynamics study of H exchange reaction $H&#39;(²S) + CH(X²\Pi) → H(²S) + CH&#39;(X²\Pi)$ and the isotope effects of $H(²S) + CH(X²\Pi) → C(¹D) + H_2(X¹Σ^+_g)$ reaction on the 11A
BHL potential energy surface. The reaction probabilities and integral cross sections
have been obtained for the initial states $v = 0$ and $j = 1$ of the reactant molecules. The
dense resonance structures in the reaction probabilities at all total angular momentums
indicate complex-forming mechanisms for both $C + H_2$ and $H + CH$ products. A comparison
between the results from centrifugal sudden approximation and those from
close-coupled calculations demonstrates that the Coriolis coupling effects get more
and more pronounced with increasing of $J$ for both $H$ exchange reaction and $CH$ decay
reaction. The isotopic $D$ substitution of reactant significantly influences the $CH$ decay reaction. Moreover, it is revealed that the dynamical features such as partial
wave contributions to the cross section are substantially different for these two channels.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.123014.021515a},
url = {https://global-sci.com/article/74254/quantum-dynamics-study-of-h-exchange-reaction-of-h2s-chx2pi-h2s-chx2pi-and-isotope-reactions-of-h2schx2pic1dh-2x1sum-g}
}