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Nonadiabatic effects in D+ + H-2 and H+ + D-2
Chu, Tian-Shu1,2; Varandas, Antonio J. C.3; Han, Ke-Li1
刊名CHEMICAL PHYSICS LETTERS
2009-03-26
DOI10.1016/j.cplett.2009.02.049
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
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(+)
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.
语种英语
WOS记录号WOS:000264317100007
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141560
专题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
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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.
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