Computation of excited states of transition metal complexes

Abstract

In this review we discuss the theory and application of methods of excited state quantum chemistry to excited states of transition metal complexes. We review important works in the field and, in more detail, discuss our own studies of electronic spectroscopy and reactive photochemistry. These include binary metal carbonyl photodissociation and subsequent non-adiabatic relaxation, Jahn–Teller and pseudo-Jahn–Teller effects, photoisomerization of transition metal complexes, and coupled cluster response theory for electronic spectroscopy. We aim to give the general reader an idea of what is possible from modern state-of-the-art computational techniques applied to transition metal systems.