Accurate quantum mechanical calculation for the N+OH reaction
文献类型：期刊论文
| 作者 | Chen, MD; Tang, BY; Han, KL; Lou, NQ; Zhang, JZH |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2003-04-15 |
| 卷号 | 118期号:15页码:6852-6857 |
| 产权排序 | 1;1 |
| 英文摘要 | accurate three-dimensional time-dependent quantum wave packet calculations for the n+oh reaction on the (3)a' potential energy surface [guadagnini, schatz, and walch, j. chem. phys. 102, 774 (1995)] have been carried out. the calculations show for the first time that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. the calculated reaction cross sections indicate that they are a decreasing function of the translational energy, which is in agreement qualitatively with the quasiclassical trajectory calculations. the rate constants obtained from the quantum mechanical calculations are consistent with the quasiclassical trajectory results and the experimental measurements. (c) 2003 american institute of physics. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | potential-energy surfaces ; cumulative reaction probability ; h-2+oh reaction ; theoretical characterization ; state distributions ; transfer collisions ; dimension quantum ; rate constants ; wave-packets ; 6 dimensions |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000181945200016 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/83101]  |
| 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 | 1.Chinese Acad Sci, Ctr Computat Chem, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.NYU, Dept Chem, New York, NY 10003 USA |
| 推荐引用方式 GB/T 7714 | Chen, MD,Tang, BY,Han, KL,et al. Accurate quantum mechanical calculation for the N+OH reaction[J]. journal of chemical physics,2003,118(15):6852-6857. |
| APA | Chen, MD,Tang, BY,Han, KL,Lou, NQ,&Zhang, JZH.(2003).Accurate quantum mechanical calculation for the N+OH reaction.journal of chemical physics,118(15),6852-6857. |
| MLA | Chen, MD,et al."Accurate quantum mechanical calculation for the N+OH reaction".journal of chemical physics 118.15(2003):6852-6857. |
入库方式： OAI收割
来源：大连化学物理研究所
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