Breaking the Symmetry in Jahn-Teller Active Molecules by Asymmetric Isotopic Substitution: Splitting the Zero-Point Vibronic Level.

Details Breaking the Symmetry in Jahn-Teller Active Molecules by Asymmetric Isotopic Substitution: Splitting the Zero-Point Vibronic Level. Breaking the Symmetry in Jahn-Teller Active Molecules by Asymmetric Isotopic Substitution: Splitting the Zero-Point Vibronic Level.

Jun 2011

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2011mss..confetj06m&link_type=abstract

"International Symposium On Molecular Spectroscopy, 66th Meeting, Held 20-24 June, 2011 at Ohio State University. http://molspec

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Analysis and understanding of the vibronic spectra of Jahn-Teller active molecules have been challenging tasks due to the complex interaction patterns between vibronic levels even if the density of vibronic states is not too high. An example of a spectral feature that draws attention is the splitting of the ground vibronic level, as reported for degenerate electronic states of asymmetrically deuterated C_6H_6, C_5H_5, CH_4^+, and most recently, the methoxy isotopologues, CH_2DO and CHD_2O. Understanding such splittings plays a crucial role for the analysis of the vibronic spectra of these species. We have developed a simplified model emulating vibronic interactions involving a single doubly-degenerate vibrational mode and one totally symmetric mode in a degenerate electronic state. The extension of this model to more complex, realistic cases and comparison with experiment and quantum chemical calculations will also be presented.

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