dc.creator Bernstein, Lawrence S. en_US dc.creator Vernon, Matthew F. en_US dc.date.accessioned 2006-06-15T13:52:23Z dc.date.available 2006-06-15T13:52:23Z dc.date.issued 1976 en_US dc.identifier 1976-WD-5 en_US dc.identifier.uri http://hdl.handle.net/1811/9947 dc.description $^{1}$W. T. King, G. B. Mast, and P. P. Blanchette, J. Chem. Phys. 56, 4440 (1972). en_US dc.description Author Institution: Department of Chemistry, Harvard University en_US dc.description.abstract A POS (points-on-a-sphere) repulsive potential was used to model the effect of anharmonic terms on the bending eigenvalues of octahedral molecules. The POS potential is $$V_{pos} = K {\Sigma_{i>j} {\Sigma}} {\left( \frac{1}{q_{ij}} \right)}^{n}$$ where K and n are freely varying parameters and $q_{ij}$ is the inter-nuclear distance between ligand atoms i and j which are constrained to move on the surface of a sphere of radius R(M-X bond length). The entire bending potential surface was expanded to fourth order in octahedral symmetry coordinates and the coefficients of this expansion were solved for in terms of the POS parameter n. Eigenvalues were calculated for the potential surface formed by omitting all anharmonic terms which coupled modes of different symmetries. The effect of the cross term coupling on the eigenvalues was estimated. As concrete examples the locations of hot band transitions for $SF_{6}$ and $UF_{6}$ were predicted for the following range of the parameter $n, 4 {\leq} n {\leq} {\leq} 7$. en_US dc.format.extent 117317 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title A POINTS-ON-A-SPHERE REPULSIVE POTENTIAL AS A MODEL FOR THE ANHARMONIC BENDING POTENTIAL OF OCTAHEDRAL MOLECULES en_US dc.type article en_US
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