典型文献
Product Vibrational State Distributions of F+CH3OH Reaction on Full-Dimensional Accurate Potential Energy Surface
文献摘要：
The hydrogen abstraction reaction of methanol with fluorine atoms can produce HF and CH3O or CH2OH radicals,which are im-portant in the environment,com-bustion,radiation,and interstellar chemistry.In this work,the dy-namics of this typical reaction is investigated by the quasi-classical trajectory method based on a re-cently developed globally accurate full-dimensional potential energy surface.Particularly,the vibra-tional state distributions of the polyatomic products CH3O and CH2OH are determined by using the normal mode analysis method.It is found that CH3O and CH2OH are dom-inantly populated in the ground state when the reactants are at the ground ro-vibrational state.The OH stretching mode,tor(s)ional mode,H2CO out-of-plane bending mode and their combination bands in the CH2OH product can be effectively excited once the OH stretching mode of the reactant CH3OH is excited to the first vibrationally excited state.Most of the available energy flows into the HF vibrational energy and the translational energy in both channels,while the radical products,CH3O or CH2OH,receive a small amount of energy,consistent with experiment,which is an indication of its spectator nature.
文献关键词：
中图分类号：
作者姓名：
Meng Zhang;Yongfa Zhu;Jun Li
作者机构：
School of Chemistry and Chemical Engineering&Chongqing Key Laboratory of Theoretical and Computational Chemistry,Chongqing University,Chongqing 401331,China;School of Chemistry and Chemical Engineering,Hubei Polytechnic University,Huangshi 435003,China
文献出处：
引用格式：
[1]Meng Zhang;Yongfa Zhu;Jun Li-.Product Vibrational State Distributions of F+CH3OH Reaction on Full-Dimensional Accurate Potential Energy Surface)[J].化学物理学报（英文版）,2022(01):153-166
A类：
Vibrational,F+CH3OH,polyatomic,ional,vibrationally
B类：
Product,State,Distributions,Reaction,Full,Dimensional,Accurate,Potential,Energy,Surface,hydrogen,abstraction,reaction,methanol,fluorine,atoms,can,produce,HF,CH2OH,radicals,which,are,portant,environment,bustion,radiation,interstellar,chemistry,In,this,work,dy,namics,typical,investigated,by,quasi,classical,trajectory,method,cently,developed,globally,accurate,full,dimensional,potential,energy,surface,Particularly,state,distributions,products,determined,using,normal,mode,analysis,It,found,that,dom,inantly,populated,ground,when,reactants,stretching,H2CO,out,plane,bending,their,combination,bands,effectively,excited,once,first,Most,available,flows,into,translational,both,channels,while,receive,small,amount,consistent,experiment,indication,its,spectator,nature
AB值：
0.531597
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