期刊
JOURNAL OF CHEMICAL PHYSICS
卷 139, 期 2, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4812802
关键词
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资金
- Dalian Institute of Chemical Physics, Chinese Academy of Sciences
- National Natural Science Foundation of China [91221301, 90921014]
- Chinese Academy of Sciences
- Ministry of Science and Technology of China
- Army Research Office [W911NF-11-1-0477]
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.
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