The Coriolis effect in the N plus ND -> N-2 + D reaction
文献类型：期刊论文
| 作者 | Zhang, Ai Jie; He, Guo Zhong |
| 刊名 | computational and theoretical chemistry
 |
| 出版日期 | 2011-12-15 |
| 卷号 | 977期号:1-3页码:40-43 |
| 关键词 | Coriolis couplings Reagent vibration and rotation Nonadiabatic quantum dynamical calculations |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000297835300007 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142486]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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