DICP OpenIR
State-to-state quantum dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction and its reaction mechanism analysis
Zhang Jing1; Gao Shou-Bao1; Wu Hui2; Meng Qing-Tian1
KeywordState-to-state Quantum Dynamics Time-dependent Wave Packet Differential Cross Section n(S-4) + H-2
Source PublicationCHINESE PHYSICS B
2015-08-01
DOI10.1088/1674-1056/24/8/083104
Volume24Issue:8
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Multidisciplinary
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; GRAPHICAL PROCESSING UNITS ; WAVE-PACKET APPROACH ; REACTIVE SCATTERING ; CROSS-SECTIONS ; AMMONIA ; FLAMES ; RATES ; H-2 ; NO
AbstractQuantum state-to-state dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction is reported in an accurate novel potential energy surface constructed by Zhai et al. (2011 J. Chem. Phys. 135 104314). The time-dependent wave packet method, which is implemented on graphics processing units, is used to calculate the differential cross sections. The influences of the collision energy on the product state-resolved integral cross sections and total differential cross sections are calculated and discussed. It is found that the products NH are predominated by the backward scattering due to the small impact parameter collisions, with only minor components being forward and sideways scattered, and have an inverted rotational distribution and no inversion in vibrational distributions; both rebound and stripping mechanisms exist in the case of high collision energies.
Language英语
WOS IDWOS:000361906000023
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146568
Collection中国科学院大连化学物理研究所
Affiliation1.Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhang Jing,Gao Shou-Bao,Wu Hui,et al. State-to-state quantum dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction and its reaction mechanism analysis[J]. CHINESE PHYSICS B,2015,24(8).
APA Zhang Jing,Gao Shou-Bao,Wu Hui,&Meng Qing-Tian.(2015).State-to-state quantum dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction and its reaction mechanism analysis.CHINESE PHYSICS B,24(8).
MLA Zhang Jing,et al."State-to-state quantum dynamics of the N(S-4) + H-2(X-1 Sigma(+)) -> NH(X-3 Sigma(-)) + H(S-2) reaction and its reaction mechanism analysis".CHINESE PHYSICS B 24.8(2015).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhang Jing]'s Articles
[Gao Shou-Bao]'s Articles
[Wu Hui]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhang Jing]'s Articles
[Gao Shou-Bao]'s Articles
[Wu Hui]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhang Jing]'s Articles
[Gao Shou-Bao]'s Articles
[Wu Hui]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.