Dynamics of the S(1D)+H2 insertion reaction:: A combined quantum mechanical and quasiclassical trajectory study

Accurate three-dimensional quantum mechanical (QM) scattering calculations of integral and differential cross sections for the S(D-1) + H-2 (nu = 0, j = 0, 1) insertion reaction have been carried out at a collision energy of 2.24 kcal/mol. Additionally, quasiclassical trajectory (QCT) calculations have been performed for the same reaction at 2.24 and 3.96 kcal/mol collision energies. The assignment of product quantum states in the QCT method has been carried out using a Gaussian-weighted binning procedure, which has proved to be more accurate than the usual histogramatic method. QM and QCT reaction probabilities at total angular momentum J = 0 as a function of collision energy within the range 0-11.5 kcal/mol for the S(D-1) + H-2 (nu = 0, j = 0) reaction are also reported. The theoretical results have been used to simulate the available experimental data in the form of differential cross sections and product translational energy distributions. A general good agreement is found between theory and experiment for this prototypic insertion reaction.