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dc.creatorStanton, J. F.en_US
dc.date.accessioned2011-07-12T17:34:56Z
dc.date.available2011-07-12T17:34:56Z
dc.date.issued2011en_US
dc.identifier2011-TJ-03en_US
dc.identifier.urihttp://hdl.handle.net/1811/49532
dc.descriptionAuthor Institution: Department of Chemistry and Biochemistry, University of Texas at Austin, Austin, TX 78712en_US
dc.description.abstractWhile model Hamiltonian approaches have provided considerable qualitative understanding regarding the nature of vibronic coupling and, especially, its effect on the electronic spectra of the nitrate radical, the parametrizations heretofore applied have been rather simplistic. As a result, while patterns of energy levels and appearance of "forbidden" spectral features are satisfactorily reproduced, the absolute position of the levels has not been calculated accurately enough to allow meaningful comparisons with those based on experimental assignments. In recent years, the machinery has been developed and applied to rather routinely make quite accurate calculations of level positions in strongly coupled systems (to, say, 20 cm$^{-1}$ per quantum of excitation). Such calculations, which have been carried out for systems such as BNB, the formyloxyl radical (HCO$_2$) and low-lying excited electronic states of propadienylidene (H$_2$C=C=C:), have now been completed for NO$_3$. The spectra obtained from the corresponding model Hamiltonian, which explicitly treat the coupling between the ground ${\tilde X}^2A_2^{\prime}$ and ${\tilde B}^2E^{\prime}$ electronic states, and use a fairly elaborate parametrization of the corresponding diabatic surfaces, are presented and discussed.en_US
dc.language.isoenen_US
dc.publisherOhio State Universityen_US
dc.titleIMPROVED DIABATIC MODEL FOR VIBRONIC COUPLING IN THE GROUND ELECTRONIC STATE OF NO$_3$en_US
dc.typeArticleen_US
dc.typeImageen_US
dc.typePresentationen_US


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