CALCULATION OF THE FORCE FIELDS AND INFRARED INTENSITIES OF ORGANIC MOLECULES USING ANALYTIC GVB GRADIENTS: METHANE, ETHYLENE, AND ACETYLENE

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1980

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Ohio State University

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Energy 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.

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http://hdl.handle.net/1811/11449

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989