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dc.creatorDeYonker, N.en_US
dc.creatorYamaguchi, Yukioen_US
dc.creatorSchaefer, H. F., IIIen_US
dc.date.accessioned2006-06-15T20:37:40Z
dc.date.available2006-06-15T20:37:40Z
dc.date.issued2003en_US
dc.identifier2003-RF-09en_US
dc.identifier.urihttp://hdl.handle.net/1811/20901
dc.descriptionAuthor Institution: CCQC, University of Georgiaen_US
dc.description.abstractThe ground state and first three excited electronic states of FeCN and FeNC were studied using various levels of single-and multi-reference ab initio theory. FeNC is the first spectroscopically observed monomeric transition metal isocyanide, discovered with laser fluourscence excitation spectroscopy. Studied seperately, both iron atom and cyanide ion pose great challenges to theorists, and the combination of the two has provided surprising results at very high levels of theory. By assuming that FeNC behaves like high-spin molecules such as FeCl and FeF, a high-spin $^{6} \Delta$ ground state was determined with a $^{6}\Pi_{7/2} - ^{6} \Delta_{9/2}$ electronic transition in the same wavelength region as FeCl. However, CCSDT-3 and MRCISD+q calculations with new correlation consistent basis sets for iron seem to favor an FeH-like low-spin $^{4}\Delta$ ground state. At CCSDT-3 with the Roos ANO basis set, the cyanide isomer is 3.21 kcal/mol lower in energy than the isocyanide with a $^{4}\Delta$ state 0.98 kcal/mol lower than the $^{6} \Delta$ state.en_US
dc.format.extent206298 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHE AB INITIO STUDY OF IRON CYANIDE AND IRON ISOCYANIDE, AND ITS SURPRISING RESULTSen_US
dc.typearticleen_US


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