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The Coriolis effect in the N plus ND -> N-2 + D reaction
Zhang, Ai Jie; He, Guo Zhong
关键词Coriolis Couplings Reagent Vibration And Rotation Nonadiabatic Quantum Dynamical Calculations
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
2011-12-15
DOI10.1016/j.comptc.2011.09.006
977期:1-3页:40-43
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]POTENTIAL-ENERGY SURFACE ; DYNAMICS ; HN2 ; MECHANISM ; ROTATION ; AMMONIA
英文摘要In 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.
语种英语
WOS记录号WOS:000297835300007
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142486
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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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