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Quasiclassical trajectory studies of O-18(P-3) + NO2 isotope exchange and reaction to O-2 + NO on D-0 and D-1 potentials
Fu, Bina1,2; Zhang, Dong H.1,2; Bowman, Joel M.3,4
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2013-07-14
DOI10.1063/1.4812802
Volume139Issue:2
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACES ; PHOTODISSOCIATION DYNAMICS ; ISOTOPIC EXCHANGE ; REACTION PATHWAYS ; ROAMING DYNAMICS ; NO3 PHOTOLYSIS ; OXYGEN-ATOMS ; O ATOMS ; CHANNELS
AbstractWe report quasiclassical trajectory calculations for the bimolecular reaction O-18(P-3) + NO2 on the recent potential energy surfaces of the ground (D-0) and first excited (D-1) states of NO3 [B. Fu, J. M. Bowman, H. Xiao, S. Maeda, and K. Morokuma, J. Chem. Theory. Comput. 9, 893 (2013)]. The branching ratio of isotope exchange versus O-2 + NO formation, as well as the product angular distributions and energy and rovibrational state distributions are presented. The calculations are done at the collision energy of relevance to recent crossed beam experiments [K. A. Mar, A. L. Van Wyngarden, C.-W. Liang, Y. T. Lee, J. J. Lin, and K. A. Boering, J. Chem. Phys. 137, 044302 (2012)]. Very good agreement is achieved between the current calculations and these experiments for the branching ratio and final translational energy and angular distributions of isotope exchange products O-16(P-3) + NO2 and O-2 + NO formation products. The reactant O-18 atom results in (OO)-O-18-O-16 but not (NO)-O-18 for the O-2 + NO formation product channel, consistent with the experiment. In addition, the detailed vibrational and rotational state information of diatomic molecules calculated currently for the O-34(2) + NO formation channel on D-0 and D-1 states are in qualitative agreement with the previous experimental and theoretical results of the photodissociation of NO3 and are consistent with older thermal bimolecular kinetics measurements. (C) 2013 AIP Publishing LLC.
Language英语
WOS IDWOS:000321762300025
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137846
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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
4.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
Recommended Citation
GB/T 7714
Fu, Bina,Zhang, Dong H.,Bowman, Joel M.. Quasiclassical trajectory studies of O-18(P-3) + NO2 isotope exchange and reaction to O-2 + NO on D-0 and D-1 potentials[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(2).
APA Fu, Bina,Zhang, Dong H.,&Bowman, Joel M..(2013).Quasiclassical trajectory studies of O-18(P-3) + NO2 isotope exchange and reaction to O-2 + NO on D-0 and D-1 potentials.JOURNAL OF CHEMICAL PHYSICS,139(2).
MLA Fu, Bina,et al."Quasiclassical trajectory studies of O-18(P-3) + NO2 isotope exchange and reaction to O-2 + NO on D-0 and D-1 potentials".JOURNAL OF CHEMICAL PHYSICS 139.2(2013).
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