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Title:1-IODOPENTANE, EXPERIMENTS AND CALCULATIONS
Author(s):Signore, Joshua A.
Contributor(s):Novick, Stewart E.; Cooke, S. A.; Bailey, William C.; Cheng, Lan ; Stephens, Susanna L.
Subject(s):Conformers and isomers
Abstract:The rotational spectra of two conformers, GAA and AAA, of 1-iodopentane have been recorded using both Fourier transform microwave cavity and chirp spectrometers. Iodine has a large nuclear electric quadrupole coupling tensor, $\boldsymbol{\chi}$, and is heavy enough to require a relativistic calculation for {\it{ab initio}} field gradient calculations. We will present a comparison of the experimental results, a calculation involving a clever scaling of the $\boldsymbol{\chi}$ tensor,\footnote{W.C. Bailey and F.M. Gonzalez {\it{J. Mol. Spectro.}}, {\bf{651-653}}, 689-695 (2003)} and a direct relativistic {\it{ab initio}} calculation.\footnote{L. Cheng, J. Gauss, {\it{J. Chem. Phys.}}, {\bf{134}}, 244112 (2011)}
Issue Date:2019-06-18
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104571
DOI:10.15278/isms.2019.TJ04
Rights Information:Copyright 2019 Joshua A. Signore
Date Available in IDEALS:2019-07-15
2020-01-25


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