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Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level
Chu, Tian-Shu1,2; Han, Ke-Li1; Hankel, Marlies3; Balint-Kurti, Gabriel G.4; Kuppermann, Aron5; Abrol, Ravinder5
关键词Atom-molecule Reactions Chemical Exchanges Ground States Hydrogen Neutral Atoms Hydrogen Neutral Molecules Potential Energy Surfaces Reaction Kinetics Theory Vibrational Modes
刊名JOURNAL OF CHEMICAL PHYSICS
2009-04-14
DOI10.1063/1.3089724
130期:14
收录类别SCI
文章类型Article
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]PLUS DIATOM SYSTEMS ; EV COLLISION ENERGY ; CHEMICAL-REACTION ; GEOMETRIC PHASE ; CROSS-SECTIONS ; SCATTERING ; H-3 ; SURFACES
英文摘要Real wave packet propagations were carried out on both a single ground electronic state and two-coupled-electronic states of the title reaction to investigate the extent of nonadiabatic effects on the distinguishable-atom reaction cross sections. The latest diabatic potential matrix of Abrol and Kuppermann [J. Chem. Phys. 116, 1035 (2002)] was employed in the present nonadiabatic quantum state-to-state scattering calculations over a total energy range-from threshold (the zero point of the reagent H-2) to 3.0 eV. Based on the assumption that the hydrogen atoms are distinguishable in the collisions where the inelastic and elastic ones are excluded, no significant nonadiabatic effects have been found in the calculations of the full state-to-state integral and differential cross sections up to a total energy of 3.0 eV for product vibrational levels v(')=0, 1, 2, 3. Our results therefore confirm the recent and the previous studies of the geometric phase effects in H+H-2 employing a different diabatic double many-body expansion potential matrix or a different BKMP2 potential energy surface.
语种英语
WOS记录号WOS:000265617200019
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被引频次:25[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141345
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 Queensland, Australian Inst Bioengn & Nanotechnol, Brisbane, Qld 4072, Australia
4.Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
5.CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA
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Chu, Tian-Shu,Han, Ke-Li,Hankel, Marlies,et al. Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130(14).
APA Chu, Tian-Shu,Han, Ke-Li,Hankel, Marlies,Balint-Kurti, Gabriel G.,Kuppermann, Aron,&Abrol, Ravinder.(2009).Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level.JOURNAL OF CHEMICAL PHYSICS,130(14).
MLA Chu, Tian-Shu,et al."Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level".JOURNAL OF CHEMICAL PHYSICS 130.14(2009).
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