PATH INTEGRAL APPROACH TO CHEMICAL-DYNAMICS - A TEST CASE OF H+O-2-OH+O REACTION

Determining mechanisms of chemical reactions involves finding dynamical paths between desired (given) reactant and product states. We have developed a method that is based on recasting the principle of stationary action into a general and computationally tractable form that yields all dynamical paths connecting the initial and final configurations of the system. Thus the method has advantages over the traditional initial-value trajectory calculations for solving such boundary value problems. We give some examples of reaction paths for H(2S) + O2(3-SIGMA-g-)<--> OH(PI-2) + O(3P) on the ground state potential energy surfaces HO2(2A").