Quantum mechanical calculation of product state distributions for the O(1D)+H2→OH+H reaction on the ground electronic state surface

The real wave packet method is used to calculate reaction probabilities and product quantum state distributions for the reaction O(D-1) + H-2-->OH + H. The method yields the desired quantities over a wide range of energies from a single wave packet propagation. The calculations are performed on the lowest adiabatic electronic potential energy surface for zero total angular momentum (J=0). A capture model is used to estimate reaction probabilities for J>0 based on our J=0 data, and thus permit the approximate calculation of cross sections. Two different ground state surfaces are used and the results from calculations on the two surfaces are compared with each other and with experiment. O 2000 American Institute of Physics. [S0021-9606(00)01544-0].