New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis

doi:10.1021/acs.jpca.8b06662

	New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis
	Ping, Leilei 1,2; Tian, Li 1,2; Song, Hongwei 1; Yang, Minghui 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2018-09-06
卷号	122 期号:35 页码:6997-7005
ISSN号	1089-5639
DOI	10.1021/acs.jpca.8b06662
英文摘要	State-to-state reaction dynamics provides a comprehensive insight into reaction mechanisms of chemical reactions at the atomic level. A new scheme to extract final-state information based on normal mode analysis is proposed in this work. Different from the traditional scheme extracting the coordinates and momenta from the last step of each trajectory, they are taken in the new scheme from a specific step of 20 each reactive trajectory within the last vibrational period of the product molecule by demanding the corresponding geometry of the step to have the minimum potential energy. Test calculations on the collisions between the atom H and the molecules H2O, H2S, and NH3 show that the new scheme works much better than the traditional one. In addition, the new scheme is applied to calculate the vibrational state distribution of the product NH2 in the reaction H + NH3 -> H-2 + NH2.
资助项目	National Natural Science Foundation of China[21603266] ; National Natural Science Foundation of China[21773297]
WOS关键词	POTENTIAL-ENERGY SURFACE ; CLASSICAL TRAJECTORY CALCULATIONS ; HYDROGEN ABSTRACTION REACTION ; SIMPLEST CHEMICAL-REACTION ; SEMICLASSICAL EIGENVALUES ; BIMOLECULAR REACTIONS ; S(N)2 REACTION ; NUCLEOPHILIC-SUBSTITUTION ; NONSEPARABLE SYSTEMS ; TRIATOMIC-MOLECULES
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000444354800006
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/13106]
专题	中国科学院武汉物理与数学研究所
通讯作者	Song, Hongwei
作者单位	1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Hubei, Peoples R China 2.Huazhong Normal Univ, Coll Phys Sci & Technol, Wuhan 430079, Hubei, Peoples R China
推荐引用方式 GB/T 7714	Ping, Leilei,Tian, Li,Song, Hongwei,et al. New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(35):6997-7005.
APA	Ping, Leilei,Tian, Li,Song, Hongwei,&Yang, Minghui.(2018).New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis.JOURNAL OF PHYSICAL CHEMISTRY A,122(35),6997-7005.
MLA	Ping, Leilei,et al."New Method To Extract Final-State Information of Polyatomic Reactions Based on Normal Mode Analysis".JOURNAL OF PHYSICAL CHEMISTRY A 122.35(2018):6997-7005.