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Full dimensional quantum mechanical calculations of the reaction probability of the H + NH3 collision based on a mixed Jacobi and Radau description

文献类型：期刊论文

作者Zhang, Zhaojun1,2; Gatti, Fabien3; Zhang, Dong H.1,2
刊名JOURNAL OF CHEMICAL PHYSICS
出版日期2019-05-28
卷号150期号:20页码:9
ISSN号0021-9606
DOI10.1063/1.5096047
通讯作者Gatti, Fabien(fabien.gatti@u-psud.fr)
英文摘要The collision between hydrogen and ammonia is a benchmark system to study chemical elementary reactions with five atoms. In this work, we present a description of the system based on mixed Jacobi and Radau coordinates combined with the time-dependent wave packet method to study the H + NH3 reaction. The Radau coordinates are used to describe the reactive moiety NH2. A salient feature of this approach is that the present coordinates have a great advantage that a very small number of basis set functions can be used to describe the NH2 group. Potential-optimized discrete variable representation basis is applied for the vibrational coordinates of the reagent NH3. The reaction probabilities for several initial vibrational states are presented in this paper. The role of the different vibrational excitations on the reactivity is thoroughly described. Published under license by AIP Publishing.
WOS关键词POTENTIAL-ENERGY SURFACE ; N-ATOM PROBLEM ; VECTOR PARAMETRIZATION ; CROSS-SECTIONS ; PLUS HD ; STATE ; DYNAMICS ; DISSOCIATION ; SELECTIVITY ; RESONANCES
资助项目National Natural Science Foundation of China[21433009] ; National Natural Science Foundation of China[21688102] ; National Natural Science Foundation of China[21703243] ; Chinese Academy of Sciences[XDB17010000] ; GDRI[0808]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000473301400032
出版者AMER INST PHYSICS
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; GDRI ; GDRI ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; GDRI ; GDRI ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; GDRI ; GDRI ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Chinese Academy of Sciences ; Chinese Academy of Sciences ; GDRI ; GDRI
源URL[http://cas-ir.dicp.ac.cn/handle/321008/175487]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Gatti, Fabien
作者单位1.Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret & Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Univ Paris Sud, CNRS, UMR 8214, ISMO, F-91405 Orsay, France
推荐引用方式
GB/T 7714		 Zhang, Zhaojun,Gatti, Fabien,Zhang, Dong H.. Full dimensional quantum mechanical calculations of the reaction probability of the H + NH3 collision based on a mixed Jacobi and Radau description[J]. JOURNAL OF CHEMICAL PHYSICS,2019,150(20):9.
APA Zhang, Zhaojun,Gatti, Fabien,&Zhang, Dong H..(2019).Full dimensional quantum mechanical calculations of the reaction probability of the H + NH3 collision based on a mixed Jacobi and Radau description.JOURNAL OF CHEMICAL PHYSICS,150(20),9.
MLA Zhang, Zhaojun,et al."Full dimensional quantum mechanical calculations of the reaction probability of the H + NH3 collision based on a mixed Jacobi and Radau description".JOURNAL OF CHEMICAL PHYSICS 150.20(2019):9.

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来源：大连化学物理研究所

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