Force-field model for the stretching anharmonicities of SF/sup 6/

Journal Article · Sun Jan 01 04:00:00 EST 1984 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j150647a048· OSTI ID:5953944

Krohn, B J; Overend, J

A geometrical intramolecular force-field model for the SF/sub 6/ molecule is used to compute spectroscopic parameters. The model includes a general valence harmonic potential whose constants were determined from spectroscopic analysis, plus explicit anharmonicities in the form of (a) a Morse potential in each stretching S-F bond and (b) a Urey-Bradley interaction between each nearest-neighbor nonbonded pair of F atoms. Problems with the Urey-Bradley potential are recognized and treated. Three of the five Morse and Urey-Bradley parameters are constrained to impose consistency with properties of the stretching bond. The other two parameters are varied to find the best agreement with 10 observed anharmonicities involving the stretching modes, nu/sub 1/, nu/sub 2/, and nu/sub 3/. The fits are good, and the best parameters are used to predict unobserved stretching anharmonicities. Attempts to model the bending motions are less successful. 90 references, 8 figures, 9 tables.

• Research Organization: Los Alamos National Lab., NM
• OSTI ID: 5953944
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 88:3; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
DATA
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
FLUORIDES
FLUORINE COMPOUNDS
HALIDES
HALOGEN COMPOUNDS
INFORMATION
MATHEMATICAL MODELS
NUMERICAL DATA
SILICON COMPOUNDS
SILICON FLUORIDES