Computational Chemistry of Polyatomic Reaction Kinetics and Dynamics: The Quest for an Accurate CH5 Potential Energy Surface.

The article describes the development of a multidimensional potential energy surface for the CH5 system. According to the authors, the quality and accuracy of the kinetic and dynamic description of a chemical reaction is strongly dependent on the quality of the potential-energy surface. They also explain methods for constructing potential-energy surfaces, electronic structure theory surfaces and kinetic isotope effects.