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dc.creatorWendoloski, J. J.en_US
dc.date.accessioned2006-06-15T14:36:54Z
dc.date.available2006-06-15T14:36:54Z
dc.date.issued1980en_US
dc.identifier1980-WF-12en_US
dc.identifier.urihttp://hdl.handle.net/1811/11449
dc.descriptionAuthor Institution:en_US
dc.description.abstractEnergy optimized geometries for methane, ethylene, and acetylene have been calculated using analytic energy gradients (Force Method) within the generalized valence bond (GVB) perfect pairing framework. The full force field and normal mode frequencies were then calculated using the GVB Force method. The infrared intensities associated with each normal mode were also obtained from the numerical differencing of the GVB dipole moments. Basis set dependencies for all of these quantities were also examined. A detailed comparison between these results and the restricted Hartree-Fock results is presented, along with a comparison with experimental data.en_US
dc.format.extent69849 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleCALCULATION OF THE FORCE FIELDS AND INFRARED INTENSITIES OF ORGANIC MOLECULES USING ANALYTIC GVB GRADIENTS: METHANE, ETHYLENE, AND ACETYLENEen_US
dc.typearticleen_US


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