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Title:COMPARING EXPERIMENTAL AND CALCULATED SPECTRAL PARAMETERS FOR JAHN-TELLER ACTIVE MOLECULES: PART II
Author(s):Garner, Scott M.
Contributor(s):Stanton, John F.; Miller, Terry A.; Sharma, Ketan
Subject(s):Mini-symposium: New Ways of Understanding Molecular Spectra
Abstract:In Part I, the theoretical motivations for studying spectroscopic and dynamic properties of molecules near conical intersections were outlined. Jahn-Teller active molecules were identified as excellent candidates for these studies, as vibronic eigenfunctions are calculatable utilizing either electronic structure methods or by fitting experimental results from vibronic spectra. Here, we discuss the utility of these eigenfunctions in the calculation of matrix elements necesary toward understanding rovibronic experimental spectra of Jahn-Teller molecules. As an example, the determination of the Watson distortion term, $h_1$, of the Jahn-Teller rotational Hamiltonian will be presented. In the cyclopentadienyl radical, $h_1$ in the vibrationless level of the ground electronic state, {\footnotesize $\widetilde{X}^2E^{\prime\prime}_1$}, is well determined experimentally and reproducable via our theoretical methods. Tabulated $h_1$ values for vibrationally excited states provide insights toward rotational structure, and thus identification and assignment, of observable vibrational transitions. For the nitrate radical, comparison of computational and experimental results for $h_1$ in the {\footnotesize $\widetilde{A}^2E^{\prime\prime}$} state provide a background for evaluating the potential energy surface of NO$_3$.
Issue Date:06/19/18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/100596
DOI:10.15278/isms.2018.TB07
Other Identifier(s):TB07
Date Available in IDEALS:2018-08-17
2018-12-12


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