Application of Molecular Orbital Theory to Catalysis

This chapter examines the molecular orbital (MO) calculations treating the electronic properties of isolated and chemisorbed clusters of atoms. The chapter discusses the application of MO theory for the study of catalysis. The theory is applied to diverse systems to make predictions or explain experimental data. Approximate MO theories have been applied to a wide range of solid-state phenomena. Messmer and Watkins have used extended Hückel (EH) to predict the position of N impurity levels in diamond using a 35-atom C lattice. Their calculations indicated the presence of a Jahn–Teller effect in accordance with electron paramagnetic resonance (EPR) experiments. The MO-type calculation has been employed to explain the absorption spectrum of Tl+ in KCl. The calculated positions of the T1+ energy levels in KCl explained changes in the spectrum on going from free ions to the solid state.