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Title:Consistent Assignment Of The Vibrations Of Chloro- And Bromobenzene Molecules And Their Deuterated Analogues
Author(s):Andrejeva, Anna
Contributor(s):Wright, Tim; Tuttle, William Duncan; Harris, Joe
Subject(s):Comparing theory and experiment
Abstract:The consistency of the labelling and assignments of the vibrational frequencies of the chloro- and bromo- monosubstituted benzene molecules is investigated in their first electronically excited states (S$_{1}$). The assignments given utilise a recent nomenclature\footnote{A. M. Gardner and T. G. Wright, J. Chem. Phys., 135,114305 (2011)} discussed in a previous talk, allowing the ring-localised vibrations to be compared straightforwardly across different monohalosubstituted benzenes. For the S$_{1}$ state, one-colour resonance-enhanced multiphoton ionization (REMPI) spectroscopy was employed. The assignments of the frequencies include previous work but also the calculated wavenumbers for both fully hydrogenated monohalosubstituted benzenes (-\textit{h}$_{5}$) and the deuterated isotopologues (-\textit{d}$_{5}$) employing time-dependent density functional theory (TDDFT).
Issue Date:2014-06-18
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Andrejeva, A.; Wright, T.; Tuttle, W.D.; Harris, J. CONSISTENT ASSIGNMENT OF THE VIBRATIONS OF CHLORO- AND BROMOBENZENE MOLECULES AND THEIR DEUTERATED ANALOGUES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.WI08
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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