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Confirmation of PNNL Quantitative Infrared Cross-Sections for Isobutane

Authors :
Johnson, Timothy J.
Hughey, Kendall D.
Blake, Thomas A.
Sharpe, Steven W.
Myers, Tanya. L.
Sams, Robert L.
Source :
The Journal of Physical Chemistry - Part A; May 2021, Vol. 125 Issue: 17 p3793-3801, 9p
Publication Year :
2021

Abstract

The Pacific Northwest National Laboratory (PNNL) gas-phase database is a compilation of quantitative experimental (5, 25, and 50 °C) infrared spectra of ca.500 molecules, designed for in situ, standoff or remote sensing of gases and vapors at or near atmospheric pressure. The data are characterized by calibration on both the wavenumber and intensity axes. Recent papers have called into question the PNNL intensity values for isobutane, [2-methylpropane, HC(CH3)3], suggesting discrepancies of 30–40%. In this study, we remeasure and re-examine the intensity values of isobutane using both similar and alternate methods to those used to generate the original PNNL database spectra. Indirect confirmation from literature data of homologous molecules and direct confirmation from new results confirm that for many band integrals across the isobutane spectrum, the original PNNL data are indeed accurate to within the reported 3% experimental uncertainty.

Details

Language :
English
ISSN :
10895639 and 15205215
Volume :
125
Issue :
17
Database :
Supplemental Index
Journal :
The Journal of Physical Chemistry - Part A
Publication Type :
Periodical
Accession number :
ejs55989261
Full Text :
https://doi.org/10.1021/acs.jpca.1c01933