Roaming Dynamics of H+C_(2)D_(2) Reaction on Fundamental-Invariant Neural Network Potential Energy Surface  

基于基本不变量神经网络势能面的H+C_(2)D_(2)反应漫游机理研究

作　　者：Yuyao Bai Yan-Lin Fu Yong-Chang Han Bina Fu Dong HZhang 白玉瑶;付艳林;韩永昌;傅碧娜;张东辉(中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023;大连理工大学物理学院,大连116024)

机构地区：[1]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 [2]School of Physics,Dalian University of Technology,Dalian 116024,China

出　　处：《Chinese Journal of Chemical Physics》2022年第2期295-302,I0002,共9页化学物理学报（英文）

基　　金：supported by the National Natural Science Foundation of China(No.22173099 and No.12174044);Liao Ning Revitalization Talents Program(XLYC1907190)。

摘　　要：We performed extensive quasiclassical trajectory calculations for the H+C_(2)D_(2)→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 acetylenefacilitated 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.

关 键 词：Roaming dynamics ACETYLENE VINYLIDENE Isotope effects 

分 类 号：O643.1[理学—物理化学] TP183[理学—化学]