Quantum Mechanical Calculation of Reaction Probabilities and Branching Ratios for the O(1D) + HD → OH(OD) + D(H) Reaction on the X̃A‘ and 11A‘‘ Adiabatic Potential Energy Surfaces

Abstract

The real wave packet method is used to calculate state-to-state reaction probabilities and branching ratios for the reaction O({sup 1}D) + HD {yields} OH(OD) + D(H) for zero total angular momentum. Calculations are performed on the adiabatic potential energy surfaces corresponding to the {tilde X} {sup 1}A{prime} and 1{sup 1}A{prime} electronic states. Vibrational state-to-state cross sections, product state distributions and branching ratios are estimated using a capture model and J-shifting methods. The results are compared with experiment and with results of quasi-classical trajectory calculations.