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题名: Nonadiabatic effects in D+ + H-2 and H+ + D-2
作者: Chu, Tian-Shu1, 2;  Varandas, Antonio J. C.3;  Han, Ke-Li1
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2009-03-26
DOI: 10.1016/j.cplett.2009.02.049
卷: 471, 期:4-6, 页:222-228
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
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(+)
语种: 英语
WOS记录号: WOS:000264317100007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141560
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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