ELECTRIC AND MAGNETIC-PROPERTIES OF THE PHOSPHORUS TRIFLUORIDE MOLECULE

The quadrupole moment, rotational g factor and magnetisability tensors of PF3 were calculated at the SCF/CHF level in a basis of Gaussian fu nctions, giving values (in au) of THETA = 0.561; chi(parallel-to) = -1 7.687; chi(perpendicular-to)= -14.451; g(parallel-to) = -0.0719; g(per pendicular-to) = 0.0768 (with the origin at the centre of mass). Elect ron correlation (estimated by MBPT methods) reduces THETA by 10% but i s not expected to change chi or g significantly. Results are stable to extension of the basis. The quadrupole moment is smaller by a factor of 30 than that derived from Zeeman measurements and the magnetisabili ty anisotropy is larger by a factor of 12, though the magnitudes of th e g factors are in quantitative agreement with experiment. A reassignm ent of the signs of the experimental g tensor is suggested, giving qua ntitative agreement between the calculated and experimentally derived paramagnetic magnetisability anisotropy.