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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
刊名JOURNAL OF CHEMICAL PHYSICS
2013-07-14
DOI10.1063/1.4812802
139期:2
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]POTENTIAL-ENERGY SURFACES ; PHOTODISSOCIATION DYNAMICS ; ISOTOPIC EXCHANGE ; REACTION PATHWAYS ; ROAMING DYNAMICS ; NO3 PHOTOLYSIS ; OXYGEN-ATOMS ; O ATOMS ; CHANNELS
英文摘要We 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.
语种英语
WOS记录号WOS:000321762300025
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137846
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.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
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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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