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Quantum scattering calculation of the O(1D)+HBr reaction. | LitMetric

Quantum scattering calculation of the O(1D)+HBr reaction.

J Chem Phys

Department of Physics, Xiangtan University, Hunan Province, 411105, China.

Published: May 2004

Three-dimensional time-dependent quantum wave packet calculation for the O((1)D)+HBr reaction has been carried out using an accurate ab initio global potential energy surface [K. A. Peterson, J. Chem. Phys. 113, 4598 (2000)]. The calculations show that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The energy dependence of the reaction cross section is computed, which manifests still resonance structures, and is a decreasing function of the translational energy. The thermal rate constants are also computed, which are nearly independent on the temperature. The calculation results are discussed and compared to similar reaction with deep well.

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Source
http://dx.doi.org/10.1063/1.1689956DOI Listing

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