A quantum-classical study of the reaction CO(v1,j1)+OH(v2,j2)→CO2+H

Abstract

The dynamics of the complex-forming reaction OH+CO→CO2+H is investigated using a recently reported quantum-classical approach for diatom-diatom reactive scattering. In the present study, the OH and CO vibrations are treated quantum mechanically using the time-dependent wave packet approach and their relative translational and rotational motions are treated classically. Results of total reaction probabilities, total reaction cross sections and thermal rate constants obtained from our calculations are compared with those from quasiclassical trajectory and different reduced dimensional quantum mechanical calculations.