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Title:AN INVESTIGATION OF THE NUCLEAR QUADRUPOLE COUPLING TENSORS OF 2-BROMOPYRIDINE USING THE EXTENDED TOWNES-DAILEY ANALYSIS
Author(s):Novick, Stewart E.
Contributor(s):Cooke, S. A.; Jimenez-Hoyos, Carlos A; Pringle, Wallace C.; Stephens, Susanna L.; Arsenault, Eric A.; Chung, Angela Y.
Subject(s):Structure determination
Abstract:The rotational spectrum of 2-bromopyridine was measured with a cavity FTMW spectrometer, and the complete nuclear quadrupole coupling tensors of $^{79}$Br, $^{81}$Br, and $^{14}$N were determined. These tensors are interpreted using the Extended Townes-Dailey (ETD) analysis\footnote{S.~E.~Novick \textit{J.~Mol.~Spectrosc.} \underline{\textbf{267}}~13-18,~2011.}. which allows us to predict orbital electron populations. These results are compared to \textit{ab initio} Intrinsic Atomic Orbital (IAO) populations. The ETD analysis for the $^{14}$N nucleus requires expressing the orbitals as \textit{sp}$^{2}$ hybrids and performing rotations on the measured quadrupole tensors and the calculated IAO populations.
Issue Date:2019-06-19
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104220
Rights Information:Copyright 2019 Stewart E. Novick
Date Available in IDEALS:2019-07-15


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