A Quantum Dynamics Study of D2 + OH → DOH + D on the WSLFH Potential Energy Function

Abstract

The quantum dynamics of the reaction D2 + OH → DOH + D on the Wu−Schatz−Lendvay−Fang−Harding ab initio-based potential energy function is investigated. A recently developed four-atom implementation of the real wave packet method is employed. Extensive six-dimensional calculations for a total angular momentum of J = 0 and, within the helicity-decoupled approximation, numerous J > 0 calculations are performed. Cross sections and rate constants for reaction are estimated using a J-shifting procedure and compared with quasi-classical trajectory, transition state theory, and experimental results. The results are also contrasted with comparable results for H2 + OH. A surprising feature is that our rate constants agree best with zero-curvature transition state theory results, indicating that tunneling may not be as important as expected.