THEORETICAL-STUDY OF THE ELECTRONIC STATES OF BELI AND BE2+

The potential energy, electric dipole and electronic transition moment functions have been calculated from highly correlated MRCI electronic wavefunctions for low lying doublet and quartet states of the simplest heteronuclear metal diatomic, BeLi and the isoelectronic ion Be2+. The ground state of BeLi was calculated to be bound by 0.31 eV. The MRCI values for the equilibrium bond length r(o) of 2.619 angstrom is in good agreement with the experimental value of 2.59 angstrom. The dipole moment of the X 2-SIGMA+, v = 0 state is calculated to be 2.417 D. The results are compared with the isoelectronic 7 electron system Li2-. Spectroscopic constants and radiative transition probabilities are given for most of the calculated states.