The dissociation energy of MgO

Abstract

A b initio CI calculations on MgO(a 3Π) have yielded a best estimate for the dissociation energy of MgO (X 1Σ+) of 2.65±0.16 eV, indicating all available experimental values (3.5–4.3 eV) are too high. The CI calculations, including all single and double replacements from the restricted Hartree–Fock wave functions, were performed using large Slater-type orbital and contracted Gaussian-type orbital basis sets with at least four sets of polarization functions. The best value of the dissociation energy was computed with respect to Mg++O− and then corrected by the experimental electron affinity and ionization potential.