Quadrupole moment of CO, N2, and NO+

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Abstract
Quadrupole moments obtained by a variety of experiments exhibit a wide range of values even for molecules such as CO and N2. Previous theoretical values were obtained with Hartree‐Fock single‐configuration wavefunctions. This study reports quadrupole moments obtained with multiconfiguration self‐consistent‐field wavefunctions chosen by the optimized valence configuration approach of Wahl and Das. The theoretical MC‐SCF quadrupole moments are compared with both the experimental and Hartree‐Fock values. Vibrationally averaged values of the quadrupole moments were obtained for CO and NO+. The results for the ν=0, J=0 vibrational level are −2.23 and 0.56×10−26 esu cm2, respectively.