Quantum reactive scattering calculations for the H+D2→HD+D reaction

Abstract

The results of accurate 3D quantum scattering calculations in symmetrized hyperspherical coordinates are reported for the H+D2(v,j)→HD(v′,j′)+D reaction at 64 values of total energy in the range 0.5–1.9 eV. Integral and differential cross sections are computed using the Boothroyd–Keogh–Martin–Peterson potential energy surface for all values of total angular momentum J⩽31. Several transition state resonances survive the sum over J and are observed in many of the fully converged state-to-state integral and differential cross sections. In some cases a series of resonances is observed. The energy spacings between many of the resonances are consistent with the energy spacings between the even or odd bending modes of the quantized transition states of H3.