Charles W. Bauschlicher Jr., Paul S. Bagus, et al.
Chemical Physics Letters
Ab 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. © 1982 American Institute of Physics.
Charles W. Bauschlicher Jr., Paul S. Bagus, et al.
Chemical Physics Letters
Leslie A. Barnes, Bowen Liu, et al.
The Journal of Chemical Physics
Charles W. Bauschlicher Jr., Paul S. Bagus, et al.
The Journal of Chemical Physics
Byron H. Lengsfield III, Donald H. Phillips, et al.
The Journal of Chemical Physics