Structure and potential energy function of MgB and MgB2(1A1)

Abstract

Quadratic configuration interaction (QCISD) method has been used to optimize the possible ground state structures of MgB and MgB2 by the 6-311G and 6-311++G(df) basis sets. The potential energy functions of MgB2 have been derived from the many-body expansion theory. The potential energy functions describe correctly the configurations and the dissociation energies of the two ground-state molecules. Molecular reaction kinetics of B+MgB and Mg+BB based on the potential energy functions is discussed briefly, which is successfully used for describing molecular reaction dynamics.