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THE ANHARMONIC UREY-BRADLEY FORCE FIELD APPLIED TO $SF_{6} AND CF_{4}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/11644

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Title: THE ANHARMONIC UREY-BRADLEY FORCE FIELD APPLIED TO $SF_{6} AND CF_{4}$
Creators: Overend, John; Suzuki, Isao; Scanlon, Kerin
Issue Date: 1981
Abstract: An algorithm has been developed for the treatment of linear force constants in the transformation of the potential-energy function from internal-coordinate space to normal-coordinate space. With this algorithm we are able to take proper account of the redundant coordinates in $SF_{6}$ and $CF_{4}$ when we formally include nonbonded interactions. The algorithm also handles properly the familiar ``tree’’ redundancies. With this development we have now been able to utilize an anharmonic Urey-Bradley force field to model the vibrational anharmonicity in $SF_{6}$ and $CF_{4}$. The model is apparently useful for the prediction of vibrational energies. Further, in the case of $CF_{4}$, it seems to give good wavefunctions for use in the interpretation of intensity data.
URI: http://hdl.handle.net/1811/11644
Other Identifiers: 1981-RG-6
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