Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction
文献类型：期刊论文
| 作者 | Zhang, Y; Xie, TX; Han, KL; Zhang, JZH |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2006-04-07 |
| 卷号 | 124期号:13 |
| 英文摘要 | in this paper we present a theoretical study using time-dependent nonadiabatic reactant-product decoupling method for the state-to-state reactive scattering calculation of f(p-2(1/2))+h-2 (nu=j=0) reaction on the alexander-stark-werner potential energy surface. in this nonadiabatic state-to-state calculation, the full wave function is partitioned into reactant component and a sum of all product components. the reactant and product components of the wave function are solved independently. for the excited state reaction, the state-to-state reaction probabilities for j=0.5 are calculated. comparing the state-to-state reaction probabilities, it is found that the vibrational population of the hf product is dominated by vibrational levels nu=2 and 3. the rotation specific reaction probabilities of hf product in j=1 and 2 are larger than those in other rotational levels. as the rotation quantum number j increases, the positions of the peak in the rotational reaction probability of hf product in nu=3 shift to higher collision energy. (c) 2006 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 ; dependent wave-packet ; orbit excited-state ; differential cross-sections ; molecular-beam experiments ; der-waals complexes ; open-shell atoms ; reaction dynamics ; f+hd reaction ; quantum scattering |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000236612300011 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/139984]  |
| 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, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.NYU, Dept Chem, New York, NY 10003 USA 3.Nanjing Univ, Inst Theoret & Computat Chem, Nanjing 210093, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Y,Xie, TX,Han, KL,et al. Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction[J]. journal of chemical physics,2006,124(13). |
| APA | Zhang, Y,Xie, TX,Han, KL,&Zhang, JZH.(2006).Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction.journal of chemical physics,124(13). |
| MLA | Zhang, Y,et al."Nonadiabatic reactant-product decoupling calculation for the F(P-2(1/2))+H-2 reaction".journal of chemical physics 124.13(2006). |
入库方式： OAI收割
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。