Nonadiabatic effects in D+ + H-2 and H+ + D-2
文献类型：期刊论文
| 作者 | Chu, Tian-Shu1,2; Varandas, Antonio J. C.3; Han, Ke-Li1 |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2009-03-26 |
| 卷号 | 471期号:4-6页码:222-228 |
| 英文摘要 | using time-dependent nonadiabatic and adiabatic wave packet methods, we investigate nonadiabatic effects in collisions of d+(h+) with h-2(d-2) for collision energies from 1.7 to 2.5 ev. a new accurate diabatic potential energy surface [l.p. viegas, a. alijah, a.j.c. varandas, j.chem. phys. 126 (2007) 74309] of the h-3(+) system fitted from full multireference configuration interaction calculations with a cc-pv5z basis set is incorporated into the quantum calculations of initial state resolved integral cross sections. comparison with previous calculations and experimental measurements are used to give insight on the nonadiabatic charge transfer process and isotope effect. (c) 2009 elsevier b. v. all rights reserved. |
| 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] | potential-energy surfaces ; quantum wave-packet ; integral cross-section ; ion-molecule reactions ; chemical-reactions ; reaction system ; rate-constant ; dynamics ; hydrogen ; h-3(+) |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000264317100007 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141560]  |
| 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.Qingdao Univ, Inst Computat Sci & Engn, Qingdao 266071, Peoples R China 3.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal |
| 推荐引用方式 GB/T 7714 | Chu, Tian-Shu,Varandas, Antonio J. C.,Han, Ke-Li. Nonadiabatic effects in D+ + H-2 and H+ + D-2[J]. chemical physics letters,2009,471(4-6):222-228. |
| APA | Chu, Tian-Shu,Varandas, Antonio J. C.,&Han, Ke-Li.(2009).Nonadiabatic effects in D+ + H-2 and H+ + D-2.chemical physics letters,471(4-6),222-228. |
| MLA | Chu, Tian-Shu,et al."Nonadiabatic effects in D+ + H-2 and H+ + D-2".chemical physics letters 471.4-6(2009):222-228. |
入库方式： OAI收割
来源：大连化学物理研究所
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