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Title:CALCULATING ROTATIONAL SIGNATURES FOR JAHN-TELLER DISTORTED MOLECULES
Author(s):Sharma, Ketan
Contributor(s):Stanton, John F.; Miller, Terry A.; Garner, Scott M.
Subject(s):Comparing theory and experiment
Abstract:A Jahn-Teller active molecule demonstrates a characteristic signature in its rotationally resolved spectra due to the distortions from the symmetric configuration. In the past decades, this signature has been used to experimentally access and understand the dynamics around a conical intersection. In this talk we present a method to calculate this rotational signature starting with electronic structure calculations. We derive an Effective Rotational Hamiltonian (ERH) for Jahn-Teller active systems and determine the relationship between the experimentally observable rotational parameters and electronic structure theory. The methodology has been further extended to include molecules with significant spin-orbit interaction. We have calculated both $h_1$, which manifests from distortions in the plane perpendicular to the highest symmetry rotational axis of the molecule, and $h_2$, which manifests from out-of-plane distortions of the molecule. We present our findings for cyclopentadienyl (C$_5$H$_5$), methoxy (CH$_3$O) and nitrate (NO$_3$) radicals and compare them to experimental data available in the literature. These calculations not only help guide experiments but are also a great tool for benchmarking high-level quantum chemistry calculations.
Issue Date:2019-06-21
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104327
DOI:10.15278/isms.2019.FF07
Rights Information:Copyright 2019 Ketan Sharma
Date Available in IDEALS:2019-07-15
2020-01-25


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