ICCAS OpenIR
Microdynamics study on reaction of atom H and radical NH (Chi(3)Sigma)
Xu, LJ; Yan, JM; Kong, F
1999-06-01
Source PublicationCHINESE SCIENCE BULLETIN
ISSN1001-6538
Volume44Issue:11Pages:1000-1003
AbstractThe dynamics of the H + NH-->N + H-2 reaction has been investigated by means of the 3-atom model quasiclassical trajectory approach. The LEPS potential energy surface is employed in the study, which is obtained from the ab initio results and has an early saddle point in the minimum energy path, The results indicate that the reaction product H-2 is mainly scattered backward, and the reaction is found to occur via a direct channel. The product H-2 is in a cold excitation of rotational state, but has a hot vibrational excitation. Based on the potential surface and the trajectory analysis, the reaction mechanism has been explained successfully.
KeywordMicrodynamics Of Reaction Quasiclassical Trajectory Calculation Leps Potential Energy Surface Direct Reaction
Indexed BySCI
Language英语
WOS IDWOS:000082563400008
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75002
Collection中国科学院化学研究所
Corresponding AuthorYan, JM
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Xu, LJ,Yan, JM,Kong, F. Microdynamics study on reaction of atom H and radical NH (Chi(3)Sigma)[J]. CHINESE SCIENCE BULLETIN,1999,44(11):1000-1003.
APA Xu, LJ,Yan, JM,&Kong, F.(1999).Microdynamics study on reaction of atom H and radical NH (Chi(3)Sigma).CHINESE SCIENCE BULLETIN,44(11),1000-1003.
MLA Xu, LJ,et al."Microdynamics study on reaction of atom H and radical NH (Chi(3)Sigma)".CHINESE SCIENCE BULLETIN 44.11(1999):1000-1003.
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