Roaming Dynamics of H+C\begin{document}$_{2}$\end{document}D\begin{document}$_{2}$\end{document} Reaction on Fundamental-Invariant Neural Network Potential Energy Surface |
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| Authors: | Yuyao Bai Yan-Lin Fu Yong-Chang Han Bina Fu Dong H Zhang |
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| Affiliation: | a.State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, Chinab.School of Physics, Dalian University of Technology, Dalian 116024, China |
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| Abstract: | We performed extensive quasiclassical trajectory calculations for the H+C\begin{document}$_2$\end{document}D\begin{document}$_2$\end{document}\begin{document}$\rightarrow$\end{document}HD+C\begin{document}$_2$\end{document}D/D\begin{document}$_2$\end{document}+C\begin{document}$_2$\end{document}H reaction based on a recently developed, global and accurate potential energy surface by the fundamental-invariant neural network method. The direct abstraction pathway plays a minor role in the overall reactivity, which can be negligible as compared with the roaming pathways. The acetylene-facilitated roaming pathway dominates the reactivity, with very small contributions from the vinylidene-facilitated roaming. Although the roaming pathways proceed via the short-lived or long-lived complex forming process, the computed branching ratio of product HD to D\begin{document}$_2$\end{document} is not far away from 2:1, implying roaming dynamics for this reaction is mainly contributed from the long-lived complex-forming process. The resulting angular distributions for the two product channels are also quite different. These computational results give valuable insights into the significance and isotope effects of roaming dynamics in the biomolecular reactions. |
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| Keywords: | Roaming dynamics Acetylene Vinylidene Isotope effects |
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