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dc.creatorJacox, Marilyn E.en_US
dc.date.accessioned2006-06-15T20:28:21Z
dc.date.available2006-06-15T20:28:21Z
dc.date.issued2002en_US
dc.identifier2002-TG-03en_US
dc.identifier.urihttp://hdl.handle.net/1811/20611
dc.description$^{a}$E. F. C. Byrd, C. D. Sherrill, and M. Head-Gordon, J. Phys. Chem. A 105, 9736 (2001).en_US
dc.descriptionAuthor Institution: Optical Technology Division, National Institute of Standards and Technologyen_US
dc.description.abstractThe average deviations from the gas-phase band centers of vibrational fundamental frequencies of 33 small molecular free radicals, recently calculated by Byrd, Sherrill, and Head-$Gordon^{a}$ using several commonly employed computational levels and basis sets, will be compared with the corresponding values characteristic of measurements in argon and neon matrices. Strategies will be suggested for estimating values for the ground-state vibrational fundamentals of small free radicals when detailed gas-phase data are not available.en_US
dc.format.extent146434 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleMATRIX ISOLATION VS. QUANTUM CHEMISTRY FOR PREDICTING VIBRATIONAL FUNDAMENTALS OF SMALL FREE RADICALSen_US
dc.typearticleen_US


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