Files in this item
Files | Description | Format |
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application/vnd.openxmlformats-officedocument.presentationml.presentation ![]() | Presentation | Microsoft PowerPoint 2007 |
application/pdf ![]() | Abstract |
Description
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 |