A quantum mechanical calculation of interatomic interactions in diamond

Ab initio Hartree–Fock self-consistent-field-theory calculations have been performed on neopentane, a C5 cluster, subjected to bond stretching and bending distortions. The potential energy surface was fitted by a Stillinger-Weber potential reparametrized for carbon in the diamond form. This potential provides a good description of the C–C interaction and should be useful in molecular dynamics, simulations of diamond.