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The Coriolis effect in the N plus ND -> N-2 + D reaction
Zhang, Ai Jie; He, Guo Zhong
KeywordCoriolis Couplings Reagent Vibration And Rotation Nonadiabatic Quantum Dynamical Calculations
Source PublicationCOMPUTATIONAL AND THEORETICAL CHEMISTRY
2011-12-15
DOI10.1016/j.comptc.2011.09.006
Volume977Issue:1-3Pages:40-43
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACE ; DYNAMICS ; HN2 ; MECHANISM ; ROTATION ; AMMONIA
AbstractIn this paper, we employ the time-dependent quantum wave packet method to explore the Coriolis couplings effects and to-vibrational excitation of reagent on the two coupled potential energy surfaces (PESs) (1(2)A' and 2(2)A') [V.C. Mota, P. Caridade, A.J.C. Varandas, J. Theor. Comput. Chem. 8 (2009) 849] for the title reaction. It is found that the effect of Coriolis coupling for the title reaction is considerable and its neglect remarkably underestimates the integral cross sections. Moreover, it turns out that vibrational and rotational excitation generally increases the reaction probabilities on both, the 1(2)A' and 2(2)A' states, and the effect of vibrational excitation for 1(2)A' PES is more pronounced. Crown Copyright (C) 2011 Published by Elsevier B.V. All rights reserved.
Language英语
WOS IDWOS:000297835300007
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142486
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Zhang, Ai Jie,He, Guo Zhong. The Coriolis effect in the N plus ND -> N-2 + D reaction[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2011,977(1-3):40-43.
APA Zhang, Ai Jie,&He, Guo Zhong.(2011).The Coriolis effect in the N plus ND -> N-2 + D reaction.COMPUTATIONAL AND THEORETICAL CHEMISTRY,977(1-3),40-43.
MLA Zhang, Ai Jie,et al."The Coriolis effect in the N plus ND -> N-2 + D reaction".COMPUTATIONAL AND THEORETICAL CHEMISTRY 977.1-3(2011):40-43.
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