Roaming Dynamics of H+C<inline-formula><tex-math id="M1">\begin{document}$_{2}$\end{document}</tex-math></inline-formula>D<inline-formula><tex-math id="M2">\begin{document}$_{2}$\end{document}</tex-math></inline-formula> Reaction on Fundamental-Invariant Neural Network Potential Energy Surface

Yuyao Bai; Yan-Lin Fu; Yong-Chang Han; Bina Fu; Dong H. Zhang

doi:10.1063/1674-0068/cjcp2111249

Volume 35 Issue 2

Apr. 2022

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Yuyao Bai, Yan-Lin Fu, Yong-Chang Han, Bina Fu, Dong H. Zhang. Roaming Dynamics of H+C$_{2}$D$_{2}$ Reaction on Fundamental-Invariant Neural Network Potential Energy Surface[J]. Chinese Journal of Chemical Physics , 2022, 35(2): 295-302. doi: 10.1063/1674-0068/cjcp2111249

Citation:

Yuyao Bai, Yan-Lin Fu, Yong-Chang Han, Bina Fu, Dong H. Zhang. Roaming Dynamics of H+C$_{2}$D$_{2}$ Reaction on Fundamental-Invariant Neural Network Potential Energy Surface[J]. Chinese Journal of Chemical Physics , 2022, 35(2): 295-302. doi: 10.1063/1674-0068/cjcp2111249

Citation:

Yuyao Bai, Yan-Lin Fu, Yong-Chang Han, Bina Fu, Dong H. Zhang. Roaming Dynamics of H+C$_{2}$D$_{2}$ Reaction on Fundamental-Invariant Neural Network Potential Energy Surface[J]. Chinese Journal of Chemical Physics , 2022, 35(2): 295-302. doi: 10.1063/1674-0068/cjcp2111249

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Roaming Dynamics of H+C$_{2}$D$_{2}$ Reaction on Fundamental-Invariant Neural Network Potential Energy Surface

doi: 10.1063/1674-0068/cjcp2111249

Yuyao Bai^{a, b, ‡},
Yan-Lin Fu^{a, ‡},
Yong-Chang Han^b,
Bina Fu^{a
,
,},
Dong H. Zhang^a

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, China
b.
School of Physics, Dalian University of Technology, Dalian 116024, China

More Information

Corresponding author: Bina Fu, E-mail: bina@dicp.ac.cn
Received Date: 2021-11-25
Accepted Date: 2022-01-04
Publish Date: 2022-04-27

Abstract

Abstract

We performed extensive quasiclassical trajectory calculations for the H+C$_2$D$_2$$\rightarrow$HD+C$_2$D/D$_2$+C$_2$H reaction based on a recently developed, global and accurate potential energy surface by the fundamental-invariant neural network method. The direct abstraction pathway plays a minor role in the overall reactivity, which can be negligible as compared with the roaming pathways. The acetylene-facilitated roaming pathway dominates the reactivity, with very small contributions from the vinylidene-facilitated roaming. Although the roaming pathways proceed via the short-lived or long-lived complex forming process, the computed branching ratio of product HD to D$_2$ 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.
- Roaming dynamics,
- Acetylene,
- Vinylidene,
- Isotope effects

^†Part of Special Issue “In Memory of Prof. Nanquan Lou on the occasion of his 100th anniversary”.
^‡These authors contributed equally to this work.

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References(48)

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