Theoretical 3D study of transition state resonances for the H + H2 reaction using two coupled diabatic potential energy surfaces

A 3D time-dependent wavepacket propagation method has been used to study the transition state resonances on the two coupled diabatic states of the H3 DMBE potential energy surface. We report 14 zero-bend resonances which are found to be in good agreement with the corresponding results calculated using only the lowest adiabatic sheet of the DMBE potential energy surface.