HIGH-ACCURACY DIABATIC TREATMENT OF NO$_3$ ENERGY LEVELS
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Date
2010
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Publisher
Ohio State University
Abstract
Recent developments in vibronic coupling theory and quantum chemistry now allow the parametrization of vibronic Hamiltonians that are capable of achieving semi-quantitative agreement with experimental energy levels for strongly coupled systems. First applied to the HCO$_2$ and BNB radicals, this sophisticated parametrization has been used for the nitrate radical. Results of calculations bearing on both all electronic states of NO$_3$ below 2 eV will be presented.
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Author Institution: Department of Chemistry \& Biochemistry, The University of Texas at Austin, 1 University Station; A5300 Austin, TX 78712