Article,
Bond analysis of heats of formation: application to some group VIII and IB hydrides
Journal of Physics F: Metal Physics, 12 (1): 141-161 (1982)
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.
