Add time:09/27/2019         Source:sciencedirect.com

The quadrupole moment, rotational g factor and magnetisability tensors of PF3 were calculated at the SCF/CHF level in a basis of Gaussian functions, giving values (in au) of Θ = 0.561; χ∥ = − 17.687; χtT = − 14.451; g∥ = 0.0719; g∥ origin at the centre of mass). Electron correlation (estimated by MBPT methods) reduces Θ by 10% but is not expected to change χ 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 magnetisability anisotropy is larger by a factor of 12, though the magnitudes of the g factors are in quantitative agreement with experiment. A reassignment of the signs of the experimental g tensor is suggested, giving quantitative agreement between the calculated and experimentally derived paramagnetic magnetisability anisotropy.

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