The 1994 Alcan Award Lecture Density functional theory as a practical tool in studies of organometallic energetics and kinetics. Beating the heavy metal blues with DFT

Abstract

An evaluation is given of approximate density functional theory as a practical tool in studies on organometallic energetics and kinetics. The evaluation covers electronic excitations and ionizations, electron capture, conformational changes, molecular vibrations, and bond energies, as well as reaction profiles. Keywords: density functional theory, energetics, kinetics, organometallic, catalysis.