The Rpd Method <sub> Of Cl + H 2 </ Sub> State In The State Reactive Scattering Applications

Recently, tremendous progress has been made in the treatment of molecule reactive scattering. It is possible now to obtain converged state-to-state quantum mechanical calculations for some atom-diatom and diatom-diatom reactions. While the calculation effort is dramatically increased when we want to deal with systems having more atoms using the simple time-dependent (TD) method, because the basis needed are aggrandizing rapidly with the atoms. Thus, a new method is necessary to reducing the calculation effort under the prerequisite that the calculation is converged quantum state-to-state calculation. RPD method is a divide and conquer strategy devised to minimize the computational cost in state-to-state reactive scaftering calculation to essentially the sum of separate dynamics calculations in each arrangement. It has been successfully applied to H+HIH and H盌H systems and the reduction of calculation effort is quite notable. Iv In this paper, we report the further application of the time- dependent RPD method to the state-to-state calculation of the 3D Cl + H2 (v = 0,] =0) 梸 H + HCL(J =0) reaction for total angular momentum J~0. The basic methodology of the RPD approach is briefly reviewed and discussed. Then the results are presented. The results demonstrate that state-to-state reaction probabilities are much more sensitive to potential energy surface than total reaction probabilities, which is proved in the debugging of the parameters of the absorption potential Vp. A little change of Vp that has caused notable changes on the state-to-state reaction probabilities may have no changes on the total reaction probabilities. So it is worthwhile to point out the principle for the settings of the Vp. We believe that Vp is not good unless the total reaction probabilities agree well with the sum of the state-to-state reaction probabilities. The results also show that the state-to-state reaction probabilities wave more obviously than the total reaction Abstract probabilities. In general, the bigger quantum rotational number the final product state has, the bigger is the energy at which the reaction probabilities reach its first maximum. The rotational quantum number of the product is mainly ranged from 0 to 10. It has been sufficiently proved that the efficiency of RPD method in the calculation of state-to-state reaction probabilities. It is necessary to apply this method to other systems, especially those having more atoms.