화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.18, 8537-8543, 2004
Quantum scattering calculation of the O(D-1) plus HBr reaction
Three-dimensional time-dependent quantum wave packet calculation for the O(D-1) + 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. (C) 2004 American Institute of Physics.