SCF AND CI CALCULATIONS OF THE ONE-ELECTRON PROPERTIES OF CARBON-MONOXIDE AS A FUNCTION OF INTER-NUCLEAR DISTANCE

The dipole, quadrupole, octopole and hexadecapole moments, the electric field-gradient at the oxygen nucleus, and the magnetizability and nuclear magnetic shielding tensors of the carbon monoxide molecule are calculated for a range of internuclear distances, using accurate SCF and configuration interaction wavefunctions. The vibrational dependence of these one-electron properties is calculated. With the exception of the dipole moment function, there is excellent agreement between the CI results and available experimental data. © 1979.