Application of semirigid vibrating rotor target model to the reaction of O(P-3)+CH4 -> CH3+OH

In this paper, the SVRT (semirigid vibrating rotor target) model has been a pplied to study the reaction of O(P-3) + CH4 --> CH3 + OH using the time-de pendent wave packet (TDWP) method. Employing the basic SVRT model, quantum dynamics calculation for any atom-polyatom reaction involves only four math ematical dimensions (4D). The reaction probability, cross section, and rate constant from the initial ground state are calculated for the title reacti on on potential energy surfaces of Corchado et al. (C-T) and Jordon and Gil bert (JG). The calculated reaction probabilities on the C-T surface are sig nificantly smaller than those calculated on the JG surface. The difference in barrier height is insufficient to account for the difference in the magn itude of reaction probabilities on two surfaces. Instead, global contour pl ots show that the C-T surface appears to have incorrect contour lines near the reaction region which tend to help reflect the wave packet back toward the entrance channel. On the other hand, our calculated rate constants on t he JG surface are in good agreement with experimental measurements over a r ange of temperatures.