Ab initio study of neutral and ionized microclusters of MgO

Document Type

Article

Publication Date

1-1-1993

Abstract

The equilibrium properties of small MgO clusters (MgO, Mg2O, MgO2, and Mg2O2) are calculated to obtain their dependence on computational constraints such as the basis set and level of computation. The results have led to the suggestion that the inclusion of the correlation correction at the second-order Moller-Plesset level is necessary for the atomization energy although the configuration parameters may be obtained at the Hartree-Fock level. Based on this suggestion, the calculated properties of the neutral and single-ionized MgO monomer are in excellent agreement with the experimental data and available values from very accurate calculations. For the triatomic clusters, Mg2O is found to be more stable than MgO2, whose geometrical structure is determined by the strong O-O interaction. The optimum configuration of Mg2O2 is a slightly distorted square with a D2h symmetry. Upon ionization, these clusters undergo structural modifications, but these effects are softer than in alkali halide clusters due to the delocalized character of the hole. Our results show that the evaporization of a neutral oxygen atom provides the most favorable fragmentation channel for the neutral and single-ionized stoichiometric dimers. © 1993 The American Physical Society.

Publication Title

Physical Review A

Link to Full Text

Share

COinS