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题名: The Coriolis effect in the N plus ND -> N-2 + D reaction
作者: Zhang, Ai Jie1;  He, Guo Zhong1
关键词: Coriolis couplings ;  Reagent vibration and rotation ;  Nonadiabatic quantum dynamical calculations
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2011-12-15
DOI: 10.1016/j.comptc.2011.09.006
卷: 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
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.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  DYNAMICS ;  HN2 ;  MECHANISM ;  ROTATION ;  AMMONIA
语种: 英语
WOS记录号: WOS:000297835300007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142486
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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