Molecular g Values, Magnetic Susceptibility Anisotropies, and Molecular Quadrupole Moments in Ketene

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Abstract
The high‐field molecular Zeeman effect for ketene has been observed yielding accurate molecular g values and the magnetic susceptibility anisotropies. The results are gaa = − (0.4182±0.0009) , gbb = − (0.356 ± 0.0013) , gcc = − (0.0238 ± 0.0006) , 2χaa–χbb–χcc = − (5.04 ± 0.65) × 10−6erg / G2·mole , and 2χbb–χaa–χcc = –(0.19 ± 0.55) × 10−6erg / G2·mole . The a axis is along the CCO bond, and the c axis is perpendicular to the molecular plane. A combination of arguments shows that the molecular g values are all negative, leading to the molecular quadrupole moments of Qaa = − (0. ± 0.3) × 10−26esu·cm2 , Qbb = + (3.8 ± 0.4) × 10−26esu·cm2 , and Qcc = − (3.1 ± 0.4) × 10−26esu·cm2 . The paramagnetic susceptibility tensor elements are χaap = (10.9 ± 0.1) × 10−6 , χbb = (125.3 ± 0.5) × 10−6 , and χccp = (130.8 ± 0.4) × 10−6 , all in units of erg/G2·mole. The ground‐state electronic density is discussed and compared with formaldehyde. The differences in the average value of the squared electronic coordinates are 〈b2〉 − 〈c2〉 = (0.8 ± 0.4) × 10−16cm2 , 〈a2〉 − 〈b2〉 = (26.6 ± 0.4) × 10−16cm2 , and 〈a2〉 − 〈c2〉 = (27.4 ± 0.4) × 10−16cm2 .

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