A time-dependent wave-packet quantum scattering study of the reaction H-2(+)(v=0-2,4,6; j=1)+He -> HeH++H
文献类型：期刊论文
| 作者 | Chu, TS; Lu, RF; Han, KL; Tang, XN; Xu, HF; Ng, CY |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2005-06-22 |
| 卷号 | 122期号:24 |
| 英文摘要 | the quantum scattering dynamics calculation was carried out for the titled reaction in the collision energy range of 0.0-2.4 ev with reactant h-2(+) in the rotational state j=1 and vibrational states v=0-2, 4, and 6. the present time-dependent wave-packet calculation takes into account the coriolis coupling (cc) and uses the accurate ab initio potential-energy surface of palmieri [mol. phys. 98, 1835 (2000)]. the importance of including the cc quantum scattering calculation has been revealed by the comparison between the cc calculation and the previous coupled state (cs) calculation. the cc total cross sections for the v=2, 4, and 6 states show collision energy-dependent behaviors different from those based on the cs calculation. furthermore, the collision energy dependence of the total cross sections obtained in the present cc calculation only exhibits minor oscillations, indicating that the chance is slim for reactive resonances in total cross sections to survive through the partial-wave averaging. the magnitude and profile of the cc total cross sections for v=0-2 in the collision energy range of 0.0-2.5 ev are found to be consistent with experimental cross sections obtained recently by tang [j. chem. phys. 122, 164301 (2005)] after taking into account the experimental uncertainties. (c) 2005 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 ; ion-molecule reactions ; centrifugal sudden approximation ; cross-sections ; reaction probabilities ; mechanical calculations ; states approximation ; he ; collisions ; dynamics |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000230332400037 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139817]  |
| 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.Univ Calif Davis, Dept Chem, Davis, CA 95616 USA |
| 推荐引用方式 GB/T 7714 | Chu, TS,Lu, RF,Han, KL,et al. A time-dependent wave-packet quantum scattering study of the reaction H-2(+)(v=0-2,4,6; j=1)+He -> HeH++H[J]. journal of chemical physics,2005,122(24). |
| APA | Chu, TS,Lu, RF,Han, KL,Tang, XN,Xu, HF,&Ng, CY.(2005).A time-dependent wave-packet quantum scattering study of the reaction H-2(+)(v=0-2,4,6; j=1)+He -> HeH++H.journal of chemical physics,122(24). |
| MLA | Chu, TS,et al."A time-dependent wave-packet quantum scattering study of the reaction H-2(+)(v=0-2,4,6; j=1)+He -> HeH++H".journal of chemical physics 122.24(2005). |
入库方式： OAI收割
来源：大连化学物理研究所
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