Molecular g Values, Magnetic Susceptibilities, Molecular Quadrupole Moments, and Second Moments of the Electronic Charge Distribution in OF2, O3, and SO2

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Abstract
The rotational Zeeman effect has been observed in several transitions in OF2, O3, and SO2. The absolute values of the molecular g values (gaa , gbb , and gcc) and the signs and magnitudes of the magnetic susceptibility anisotropies [(2χaa − χbb − χcc) and (2χbb − χaa − χcc)] are obtained by high‐resolution microwavespectroscopy with the sample in the presence of high magnitude fields. Arguments are presented to show that all of the molecular g values are negative leading to the molecular quadrupole moments, (Qaa , Qbb , and Qcc) also listed below. The a, b , and c axes are the principal inertial axes in each molecule. The b axis bisects the interatomic angle and the a axis is also in the molecular plane. The units of χ are 10−6erg/G2·mole and the units of Q are 10−26 esu·cm2. OF2O3SO2gaa− (0.213 ± 0.005)− (2.968 ± 0.035)− (0.6037 ± 0.0005)gbb− (0.058 ± 0.002)− (0.228 ± 0.007)− (0.1161 ± 0.0002)gcc− (0.068 ± 0.002)− (0.081 ± 0.006)− (0.0882 ± 0.0004)(2χaa − χbb − χcc)− (8.8 ± 1.4)+ (98.0 ± 5.6)+ (6.39 ± 0.53)(2χbb − χaa − χcc)− (4.4 ± 0.7)− (17.4 ± 4.4)+ (3.07 ± 0.34)Qaa− (1.6 ± 1.4)− (17.1 ± 5.2)− (5.3 ± 0.4)Qbb+ (2.1 ± 1.1)+(9.2 ± 4.7)+(1.3 ± 0.3)Qcc− (0.5 ± 1.9)+ (7.9 ± 7.9)+ (4.0 ± 0.6) The diagonal elements in the paramagnetic susceptibility tensor and the anisotropies in the second moment of the electronic charge distributions (〈a2〉 − 〈b2〉 and 〈b2〉 − 〈c2〉) are computed from the above results and the known molecular structures. The bulk susceptibilities are known for O3 and SO2 which leads to a direct determination of the diagonal elements of the total and diamagnetic susceptibilities and the individual values of 〈a2〉, 〈b2〉, and 〈c2〉 in these two molecules. The bulk susceptibility for OF2 is estimated from a reliable estimate of