Theoretical methods of potential use for studies of inorganic reaction mechanisms

Over the past decade, progress in both theory and computer technology has made it feasible to describe the potential energy surface (PES) of smaller systems with nearly chemical accuracy (1 kcal/mol). This development is reviewed and it is shown how to include the influence of the solvent and bulky substituents on the shape of the potential energy path of a chemical reaction for both the ground state and the higher lying excited states. It is also shown how theoretical methods are able to obtain spectroscopic parameters from first principle for nuclear magnetic resonance (NMR), electron spin resonance (ESR), infrared (IR), and electronic spectroscopy.