Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface
文献类型：期刊论文
| 作者 | Lv, Shuang-Jiang; Zhang, Pei-Yu; Han, Ke-Li; He, Guo-Zhong |
| 刊名 | journal of chemical physics
 |
| 出版日期 | 2010-01-07 |
| 卷号 | 132期号:1 |
| 关键词 | ab initio calculations atom-ion reactions configuration interactions Coriolis force ground states hydrogen ions neon positive ions potential energy surfaces reaction kinetics theory SCF calculations |
| 英文摘要 | we present a new potential energy surface (pes) for the ground state (1(2)a(')) of the chemical reaction ne+h-2+ from a set of accurate ab initio data, which were computed using highly correlated complete active space self-consistent field and multireference configuration interaction wave functions with a basis set of aug-cc-pv5z. the quantum reactive scattering dynamics calculation was carried out over the collision energy (e-col) range of 0.5-1.5 ev based on the new pes. in this work we have taken the coriolis coupling (cc) effect into account. the importance of including the cc quantum scattering calculation has been revealed by the comparison between the cc and the centrifugal sudden approximation calculation. the magnitude and profile of the cc total cross sections for v=0 and j=1 over the collision energy range of 0.5-1.5 ev are found to be in good agreement with the available experimental measurements obtained recently by zhang [j. chem. phys. 119, 10175 (2003)] after taking into account the experimental uncertainties. |
| 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] | configuration-interaction calculations ; cross-sections ; excited-states ; dynamics ; neh ; molecules ; collision ; system ; beam ; fit |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000273472300016 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/142004]  |
| 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 | Lv, Shuang-Jiang,Zhang, Pei-Yu,Han, Ke-Li,et al. Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface[J]. journal of chemical physics,2010,132(1). |
| APA | Lv, Shuang-Jiang,Zhang, Pei-Yu,Han, Ke-Li,&He, Guo-Zhong.(2010).Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface.journal of chemical physics,132(1). |
| MLA | Lv, Shuang-Jiang,et al."Exact quantum scattering study of the Ne+H-2+ reaction on a new ab initio potential energy surface".journal of chemical physics 132.1(2010). |
入库方式： OAI收割
来源：大连化学物理研究所
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