Magnetic Properties and Dipole Moment of CO

Abstract

An extensive coupled Hartree–Fock calculation of the second-order magnetic properties of CO has been made. The susceptibility, shielding, rotational magnetic moment, and spin rotation constants were determined and are in reasonable agreement with the available experimental data. The calculations were carried out for four different internuclear distances; it was found that the error caused by not reoptimizing the basis set for the first-order wavefunction at the changed distances was small. The results for the susceptibility were used to determine the effect of vibrational averaging on the dipole moment obtained from the isotope shift in the rotational magnetic moment. The effect was found to be negligible and the previously determined sign was confirmed.