Density-Functional-Based Determination of the CH3-CH4 Hydrogen Exchange Reaction Barrier

Abstract

Due to the overbinding that is inherent in existing {\em local} approximations to the density-functional formalism, certain reaction energies have not been accessible. Since the generalized gradient approximation significantly decreases the overbinding, prospects for density-functional-based reaction dynamics are promising. Results on the generalized-gradient based determination of the CH3-CH4 hydrogen exchange reaction are presented. Including all Born-Oppenheimer effects an energy barrier of 9.5 kcal/Mole is found which is a very significant improvement over the local-density approximation.