Tools of the trade in modeling inorganic reactions. From balls and sticks to HOMO's and LUMO's

Abstract

The modeling of inorganic reactions requires access to accurate potential energy surfaces (PES) as well as theoretical methods that can deal with the dynamic movement on the PES of all atoms involved in the reaction. The first part of the overview assesses the accuracy by which various electronic structure theories can generate PES's for transition metal complexes. Considerations are also given to methods that deal with steric bulk and solvation effects as well as excited state PES's. The second part discusses the different dynamical and statistical methods available for the determination of reaction rates for a given PES.