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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
Source PublicationJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2014-09-03
DOI10.1021/ja505743c
Volume136Issue:35Pages:12371-12384
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordPOTENTIAL-ENERGY SURFACES ; PHOTON-DOMINATED REGIONS ; REACTIVE SCATTERING ; O(P-3(J))+HYDROCARBON REACTIONS ; QUANTUM ; MOLECULES ; PROPENSITIES ; CHEMISTRY ; OXYGEN ; DISKS
AbstractThe 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.
Language英语
WOS IDWOS:000341226000029
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/145636
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
GB/T 7714
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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