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The harmonic and the anharmonic force field of FSN

✍ Scribed by Riccardo Tarroni; Paolo Palmieri; Markus M. Hühn; Nicholas C. Handy

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
670 KB
Volume
207
Category
Article
ISSN
0009-2614

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✦ Synopsis

The molecular geometry and the harmonic and the anharmonic components of the force field of FSN have been evaluated by the SCF and, to account for electron correlation, by the MP2 and CASSCF methods. Comparison with experiment of the theoretical geometry, dipole and force constants shows that SCF and MP2 overestimate the contribution to molecular bonding of the ionic NE S+F-compared to the covalent N= S-F VB structure, with large effects on the force field and vibrational frequencies. From the CASSCF force field, we have obtained accurate values of all spectroscopic constants of F'%N, F"SN and demonstrated its accuracy. We have made our final estimate of the force field for FSN by least squares adjustment of scaling factors for the harmonic and for the anharmonic CASSCF force constants.

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