Accurate differential cross sections for full-dimensional tetratomic reactive scatterings of H2/D2 + OH → H2O/HOD + H/D: the interaction-asymptotic region decomposition approach

This work reported the first accurate calculations of the product state-resolved S-matrix elements and the differential cross sections of full-dimensional tetratomic reactions of H-2/D-2+OH -> H2O/HOD+H/D by developing our recently proposed interaction-asymptotic region decomposition approach. In this approach, the whole reactive region is efficiently divided into three distinct regions: the reactant asymptotic region, the interaction region, and the product asymptotic region. For each region, the corresponding optimal coordinate system could be effective applied: The hyperspherical coordinate is chosen for the interaction region, and the Jacobi coordinates are chosen for the asymptotic regions. In this way, the coordinate problem in the product state-resolved calculations using the time-dependent method for tetratomic reactions could be effectively solved and the product state-resolved quantum reactive scattering calculations could be achieved very efficiently and accurately. [GRAPHICS]