典型文献
Roaming Dynamics of H+C2D2 Reaction on Fundamental-Invariant Neural Network Potential Energy Surface
文献摘要：
We performed extensive quasiclassical trajectory calculations for the H+C2D2→HD+C2D/D2+C2H 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 com-pared with the roaming pathways.The acetylene-facilitated roaming pathway dominates the reac-tivity,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 D2 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.
文献关键词：
中图分类号：
作者姓名：
Yuyao Bai;Yan-Lin Fu;Yong-Chang Han;Bina Fu;Dong H.Zhang
作者机构：
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;School of Physics,Dalian University of Technology,Dalian 116024,China
文献出处：
引用格式：
[1]Yuyao Bai;Yan-Lin Fu;Yong-Chang Han;Bina Fu;Dong H.Zhang-.Roaming Dynamics of H+C2D2 Reaction on Fundamental-Invariant Neural Network Potential Energy Surface)[J].化学物理学报（英文版）,2022(02):295-302
A类：
Roaming,H+C2D2,quasiclassical,HD+C2D,D2+C2H,roaming
B类：
Dynamics,Reaction,Fundamental,Invariant,Neural,Network,Potential,Energy,Surface,We,performed,extensive,trajectory,calculations,recently,developed,global,accurate,potential,energy,surface,by,fundamental,invariant,neural,network,method,direct,abstraction,plays,minor,role,overall,reactivity,which,be,negligible,pared,pathways,acetylene,facilitated,dominates,very,small,contributions,from,vinylidene,Although,proceed,via,short,lived,long,complex,forming,process,computed,branching,ratio,product,not,far,away,implying,dynamics,this,mainly,contributed,resulting,angular,distributions,channels,also,quite,different,These,computational,results,give,valuable,insights,into,significance,isotope,effects,biomolecular,reactions
AB值：
0.567092
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