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Complete State-Resolved Non-Adiabatic Dynamics of the O(P-3) + D-2 -> OD(X-2 pi) + D Reaction
Lahankar, Sridhar A.1; Zhang, Jianming1; Minton, Timothy K.1,2; McKendrick, Kenneth G.3
刊名JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2014-09-03
DOI10.1021/ja505743c
136期:35页:12371-12384
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]POTENTIAL-ENERGY SURFACES ; PHOTON-DOMINATED REGIONS ; REACTIVE SCATTERING ; O(P-3(J))+HYDROCARBON REACTIONS ; QUANTUM ; MOLECULES ; PROPENSITIES ; CHEMISTRY ; OXYGEN ; DISKS
英文摘要The first quantum-state-resolved distributions over the full range of available product levels are reported for any isotopic variant of the elementary reaction of O(P-3) with molecular hydrogen. A laser-detonation source was used to produce a hyperthermal oxygen-atom beam, which allowed for sufficient collision energy to surmount the reaction barrier. This beam was crossed by a supersonic beam of D-2. The nascent OD products were detected by laser-induced fluorescence. OD rotational distributions in vibrational states v' = 0, 1, and 2 at a collision energy of 25 kcal mol(-1) are reported, together with distributions for the dominant product vibrational level, v' = 0, at lower collision energies of 20 and 15 kcal mol(-1). The OD product is highly rotationally excited, to a degree that declines as expected for the higher vibrational levels or for reductions in the collision energy. The measured rovibrational distributions at the highest collision energy are in excellent agreement with previous theoretical predictions based on quantum scattering calculations on the triplet potential energy surfaces developed by Rogers et al. (J. Phys. Chem. A 2000, 104, 2308-2325). However, no significant OD spin-orbit preference was observed, in contrast to the predictions of most existing theoretical models of the non-adiabatic dynamics based on the widely used reduced-dimensional four-state model of Hoffmann and Schatz (J. Chem. Phys. 2000, 113, 9456-9465). Furthermore, a clear observed preference for OD II(A') A-doublet levels is not consistent with a simple extrapolation of the calculated relative reaction cross sections on intermediate surfaces of (3)A' and (3)A" symmetry.
语种英语
WOS记录号WOS:000341226000029
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145636
专题中国科学院大连化学物理研究所
作者单位1.Montana State Univ, Dept Chem & Biochem, Bozeman, MT 59717 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
3.Heriot Watt Univ, Sch Engn & Phys Sci, Inst Chem Sci, Edinburgh EH14 4AS, Midlothian, Scotland
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Lahankar, Sridhar A.,Zhang, Jianming,Minton, Timothy K.,et al. Complete State-Resolved Non-Adiabatic Dynamics of the O(P-3) + D-2 -> OD(X-2 pi) + D Reaction[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2014,136(35):12371-12384.
APA Lahankar, Sridhar A.,Zhang, Jianming,Minton, Timothy K.,&McKendrick, Kenneth G..(2014).Complete State-Resolved Non-Adiabatic Dynamics of the O(P-3) + D-2 -> OD(X-2 pi) + D Reaction.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,136(35),12371-12384.
MLA Lahankar, Sridhar A.,et al."Complete State-Resolved Non-Adiabatic Dynamics of the O(P-3) + D-2 -> OD(X-2 pi) + D Reaction".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 136.35(2014):12371-12384.
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