A reduced dimensionality quantum reactive scattering study of the insertion reaction O(1D)+H2→OH+H

Abstract

This paper presents a two degree of freedom model for describing the quantum dynamics of the insertion reaction O(¹ D) + H₂ in which bend motions are treated with a sudden approximation. Comparison of product state vibrational distributions from a classical version of this model with three dimensional trajectory results indicates that the model is realistic. Quantum/classical comparisons for the model Hamiltonian indicate that recrossing is more important in the quantum dynamics, and as a result, the quantum reaction probability from ground state reagents is lower by as much as 40%. In addition, the quantum vibrational state distribution shows higher excitation than its classical counterpart. This difference in excitation is due to trajectories that produce vibrationally cold products, and it is found that these trajectories always cross the deepest part of the H₂O well.