Electric and magnetic properties of the phosphorus trifluoride molecule

✍ Scribed by P.W. Fowler; H.M. Kelly; A.J. Sadlej

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 527 KB
• Volume: 212
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85501-e

✦ Synopsis

The quadrupole moment, rotational g factor and magnet&ability tensors of PF, were calculated at the SCF/CHF level in a basis of Gaussian functions, giving values (in au) of &0.561; x1= -17.687; ,Y~ = -14.45 1; g,=O.O719; g, =0.0768 (with the origin at the centre of mass). Electron correlation (estimated by MBPT methods) reduces 0 by 1 OI but is not expected to change x 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.