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 Title: Consistent Assignment Of The Vibrations Of Para Disubstituted Benzene Molecules Author(s): Andrejeva, Anna Contributor(s): Wright, Tim; Lee, Alison Jasmin Subject(s): Theory and Computation Abstract: When disubstituted benzene molecules are considered the relative position of the substituents must be defined. The three possible forms are ortho-, meta-, and para- where the latter is investigated in this work by consideration of the effect para positioned substituents will have on the vibrational modes. The consistency of the labelling and assignment of the vibrational frequencies of the para disubstituted benzene molecules is investigated in their ground states (S$_{0}$) and first electronically excited states (S$_{1}$). The work extends a previously published nomenclature where ring-localised vibrations are compared straightforwardly across different monosubstituted benzene species and given the label \textit{M}$_{i}$.\footnote{A. M. Gardner and T. G. Wright, J. Chem. Phys., 135, 114305 (2011)}$^{,}$\footnote{A. M. Gardner, A. M. Green, V. M. Tame-Reyes, V. H. K. Wilton and T. G. Wright, 138, 134303 (2013)}$^{,}$\footnote{A. M. Gardner, A. M. Green, V. M. Tame-Reyes, K. L. Reid, J. A. Davies, V. H. K. Wilton and T. G. Wright, manuscript accepted} The assignments of the frequencies include previous work but also the calculated wavenumbers for both hydrogenated disubstituted benzenes (-\textit{h}$_{4}$) and the deuterated isotopologues (-\textit{d}$_{4}$) employing density functional theory (DFT) and time-dependent density functional theory (TDDFT). Issue Date: 2014-06-19 Publisher: International Symposium on Molecular Spectroscopy Citation Info: Andrejeva, A.; Wright, T.; Lee, A.J. CONSISTENT ASSIGNMENT OF THE VIBRATIONS OF PARA DISUBSTITUTED BENZENE MOLECULES. Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.RC07 Genre: CONFERENCE PAPER/PRESENTATION Type: Text Language: English URI: http://hdl.handle.net/2142/51092 DOI: 10.15278/isms.2014.RC07 Rights Information: Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/ Date Available in IDEALS: 2014-09-172015-04-14
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