THE USE OF OPTIMIZED TUNNELING PATHS WITHIN A MODEL BASED ON CLASSICAL TRAJECTORIES

A semi-classical tunneling methodology combined with the use of classical trajectories is adopted in order to evaluate the tunneling splittings for bi-dimensional surfaces of malonaldehyde and hydrogenoxalate anion proton transfer reactions. It is shown that the optimization of the tunneling path may lead to an important improvement of the results while representing a negligible increment of computation time as compared with the use of straight-line tunneling paths.