Time-dependent quantum wave packet dynamics of the C + OH reaction on the excited electronic state

Abstract

Quantum state-selected dynamics of C(3P) + OH (X 2Π) → CO(a3Π) + H (2S) reaction on its first excited electronic potential energy surface (12A ″) is examined here using a time-dependent wave packet propagation approach. All partial wave contributions for the total angular momentum, J = 0-95, are included to obtain the converged cross sections and initial state-selected rate constants in the temperature range of 10-500 K. The reaction probability, as a function of collision energy, exhibits dense oscillatory structures owing to the formation of resonances during collision. These resonance structures also persist in reaction cross sections. The effect of reagent rotational and vibrational excitation on the dynamical attributes is examined and discussed. Reagent rotational excitation decreases the reactivity whereas, vibrational excitation of the reagent has minor effects on the reactivity. The results presented here are in good accord with those obtained using the time-independent quantum mechanical and quasi-classical trajectory methods. © 2013 American Institute of Physics.