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1-iodopentane, experiments and calculations
Signore, Joshua A.
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https://hdl.handle.net/2142/104571
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.
- Issue Date
- 2019-06-18
- Keyword(s)
- Conformers and isomers
- Date of Ingest
- 2019-07-15T22:17:13Z
- 2020-01-25T19:29:02Z
- 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)}
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- text
- Genre of Resource
- Conference Paper / Presentation
- Language
- eng
- Permalink
- http://hdl.handle.net/2142/104571
- DOI
- https://doi.org/10.15278/isms.2019.TJ04
- Copyright and License Information
- Copyright 2019 Joshua A. Signore
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