Multiconfiguration self-consistent-field calculation of the dipole moment function of CO/X 1 sigma +/

Using the optimized valence configurations (OVC) multiconfiguration self-consistent-field (MCSCF) method, the dipole moment function for the ground state of CO in the vicinity of the equilibrium internuclear distance has been calculated. The OVC MCSCF calculation results are compared with existing Hartree-Fock and configuration interaction treatments of this molecule at single points and also the dipole moment function deduced from experimental infrared intensities. A general prescription for constructing OVC wavefunctions for diatomic molecules is also presented.