Molecular g-Tensor, Molecular Magnetic Susceptibility Anisotropy, and Molecular Electric Quadrupole Moment Tensor of Allene from a Rotational Zeeman Effect Study of 1,1-Dideuteroallene.

Abstract The high-field rotational Zeeman effect has been observed in H2CCCD2 by microwave Fourier transform spectroscopy to give the molecular g-values gaa = −0.30055(54) and gbb = −0.01248(2) and the molecular magnetic susceptibility anisotropy (ξ∥ - ξ⊥) = 0.39(36) 10−6 erg G−2 mole−1 for H2CCCD2. Arguments are given, which show conclusively that the g-values are negative. From these data the molecular electric quadrupole moment of the parent species, H2CCCH2, follows as Q aa = 3.29(41) D A . The experimental results are compared to an ab initio calculation carried out at the experimental re-structure.