STATIONARY ACTION PRINCIPLE - APPLICATIONS TO CHEMICAL-REACTIONS

Determining mechanisms of chemical reactions involves finding dynamical paths between desired (given) reactant and product states. We have developed a method which is based on recasting the principle of stationary action into a general and computationally tractable form which yields all dynamical paths connecting the initial and final configurations of the system. The method has thus advantages over the traditional trajectory calculations for solving such boundary value problems. We give some examples of reaction mechanisms for H+H2→H2+H and Ca+HF on their ground state potential energy surfaces. © 1990.