Ab initio dipole moment functions for the X 2Σ+ and B 2Σ+ states of AlO

Abstract

The dipole moment function for the X 2Σ+ state of AlO has been determined by a convergent sequence of MCSCF and CI calculations. It is nearly constant between R=3.0 and 4.0a0 because of a gradual transition from Al+O− to Al++O−−. This leads to a small vibrational band oscillator strength of f01=(4.0±3.0)×10−7. Several MCSCF models were tested for their ability to describe the charge transfer process, and the best model was used to study the B 2Σ+ state AlO.