MgO internuclear interactions. A theoretical study

Abstract

Density functional theory (B3LYP) and high level ab initio (CBS-Q, CBS-QB3, G1, G2MP2, G2) calculations on MgO were carried out. In addition to these molecular dynamics simulations and Langevin dynamics calculations on the cubic MgO lattice, as well as the Mg–O time-dependent interactions were also computed. Our results suggest that the reported values for the dissociation energies of the ground state of MgO correspond to that of the Mg( 1S)+O( 1D) channel and not to ground state magnesium and oxygen species.