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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
Source PublicationCHEMICAL PHYSICS LETTERS
2009-03-26
DOI10.1016/j.cplett.2009.02.049
Volume471Issue:4-6Pages:222-228
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; QUANTUM WAVE-PACKET ; INTEGRAL CROSS-SECTION ; ION-MOLECULE REACTIONS ; CHEMICAL-REACTIONS ; REACTION SYSTEM ; RATE-CONSTANT ; DYNAMICS ; HYDROGEN ; H-3(+)
AbstractUsing 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.
Language英语
WOS IDWOS:000264317100007
Citation statistics
Cited Times:39[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141560
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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