Comparing experimental and calculated spectral parameters for Jahn-Teller active molecules: Part II

Garner, Scott M.

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https://hdl.handle.net/2142/100596 Copy

Description

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

Issue Date

2018-06-19

Keyword(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, h1, of the Jahn-Teller rotational Hamiltonian will be presented. In the cyclopentadienyl radical, h1 in the vibrationless level of the ground electronic state, Xe2E 00 1 , is well determined experimentally and reproducable via our theoretical methods. Tabulated h1 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 h1 in the Ae2E 00 state provide a background for evaluating the potential energy surface of NO3.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100596

DOI

10.15278/isms.2018.TB07

Copyright and License Information

Copyright 2018 Scott M. Garner

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