Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States

摘要

Computational approaches to understanding chemical reac-ntion mechanisms generally begin by establishing the rel-native energies of the starting materials, transition state, andnproducts, that is, the stationary points on the potential energynsurface of the reaction complex. Examining the intervening spe-ncies via the intrinsic reaction coordinate (IRC) offers furtherninsight into the fate of the reactants by delineating, step-by-nstep, the energetics involved along the reaction path betweennthe stationary states.