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dc.creatorBarckholtz, Timothy A.en_US
dc.creatorMiller, Terry A.en_US
dc.date.accessioned2006-06-15T19:04:20Z
dc.date.available2006-06-15T19:04:20Z
dc.date.issued1998en_US
dc.identifier1998-RG-02en_US
dc.identifier.urihttp://hdl.handle.net/1811/18932
dc.descriptionAuthor Institution: Laser Spectroscopy Facility, Department of Chemistry, The Ohio State Universityen_US
dc.description.abstractWe have developed a general method for the calculation of Jahn-Teller coupling constants by ab initio methods. The vibrational frequencies are calculated using a generalized restricted open-shell Hartree-Fock (GROHF) wavefunction using the ab initio program CADPAC. The energy of the symmetric configuration, which is a cusp, is calculated as a conical intersection using a complete active space self-consistent field (CASSCF) wavefunction, available in Gaussian94. The energy of the distorted configuration is calculated using the same CASSCF active space and occupations. The difference in energy of these two calculations is the Jahn-Teller stabilization energy. In addition to the total energy of the radical at the cusp, the conical intersection wavefunction calculates the vector along which the molecule will distort. This vector is projected onto the normal modes of the molecule, obtained via the GROHF calculation, which allows estimates of the experimentally observable linear Jahn-Teller coupling constants to be obtained. This approach has been applied to the methoxy radicals ($CH_{3}O, CF_{3}O, CH_{3}S$, and $CF_{3}S$) and several substituted benzene cations, $1,3,5-C_{6}X_{3}Y_{3} (X = H, F; Y = H, F, Cl)$. The computational approach will be presented in detail and comparisons between the calculated coupling constants and those deduced from experimental spectra will be made.en_US
dc.format.extent144008 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAB INITIO CALCULATION OF JAHN-TELLER COUPLING CONSTANTSen_US
dc.typearticleen_US


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