Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state
文献类型：期刊论文
| 作者 | Yang, H.2; Han, K. -L.2; Schatz, G. C.3; Lee, S. -H.4; Liu, K.5; Smith, S. C.1; Hankel, M.1 |
| 刊名 | physical chemistry chemical physics
 |
| 出版日期 | 2009 |
| 卷号 | 11期号:48页码:11587-11595 |
| 英文摘要 | we present converged quantum mechanical calculations for the title reaction employing a time-dependent wavepacket method. we obtained integral and differential cross sections over an energy range from 0.23 to 0.35 ev total energy as well as product state distributions for both product channels. the excitation functions decrease with energy and point to statistical dynamics as do the cold vibrational distributions and highly inverted rotational distributions. the differential cross sections oscillate strongly with energy for both product channels. our differential cross sections for both product channels at 2.5 kcal/mol, one of the experimental energies, compare well to the experimental results. the quantum results obtained in this study are similar to what has been found employing qct methods, implying that the differences between the experimental and theoretical results are due to the potential energy surface or non-adiabatic effects rather than due to quantum effects or the methods employed. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical ; physics, atomic, molecular & chemical |
| 研究领域[WOS] | chemistry ; physics |
| 关键词[WOS] | insertion reaction dynamics ; initio potential surface ; wave-packet ; d-2 ; collisions |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000272271400027 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141582]  |
| 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.Univ Queensland, Ctr Computat Mol Sci, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia 2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 3.Northwestern Univ, Dept Chem, Evanston, IL 60208 USA 4.NSRRC, Hsinchu 30076, Taiwan 5.Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan |
| 推荐引用方式 GB/T 7714 | Yang, H.,Han, K. -L.,Schatz, G. C.,et al. Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state[J]. physical chemistry chemical physics,2009,11(48):11587-11595. |
| APA | Yang, H..,Han, K. -L..,Schatz, G. C..,Lee, S. -H..,Liu, K..,...&Hankel, M..(2009).Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state.physical chemistry chemical physics,11(48),11587-11595. |
| MLA | Yang, H.,et al."Integral and differential cross sections for the S(D-1) plus HD reaction employing the ground adiabatic electronic state".physical chemistry chemical physics 11.48(2009):11587-11595. |
入库方式： OAI收割
来源：大连化学物理研究所
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