Bond analysis of heats of formation: application to some group VIII and IB hydrides

Abstract

On the basis of the local density functional approximation the authors re-derive a local force theorem and, from this, a linearised expression for total energy differences. This can be used to decompose calculated heats of formation into angular momentum contributions constituting a basis for a bond analysis of heats of formation. They demonstrate this by applying the linearised theory to analyse results of augmented spherical wave calculations of the electronic structure and heats of formation of the transition-metal hydrides NiH, PdH, IrH, PtH and AuH.