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Title:INFRARED SPECTROSCOPY OF BUTYL RADICALS IN He NANODROPLETS
Author(s):King, Kale E.
Contributor(s):Douberly, Gary E.; Lee, Yuan-Pern ; Franke, Peter R.; Pullen, Gregory T.
Subject(s):Radicals
Abstract:Butyl radicals (\textit{n-, s-, i-,} and \textit{tert}-butyl) are formed from the pyrolysis of nitrite precursors (1-pentyl nitrite, 2-methyl-butyl nitrite, 3-methyl-butyl nitrite, and 2,2-dimethyl-propyl nitrite, respectively). The radicals are doped into a beam of liquid helium droplets and probed with infrared action spectroscopy from 2700-3125 \wn, allowing for a low temperature measurement of the CH stretching region. The presence of anharmonic resonance polyads in the 2800-3000 \wn\; region complicates assignments. To facilitate spectral assignment, the anharmonic resonances are modeled with two effective Hamiltonian approaches that explicitly couple CH stretch fundamentals to HCH bend overtones and combinations: a VPT2+K normal mode model based on CCSD(T) quartic force fields and a semi-empirical local mode model. Both methods have been previously applied to the \textit{n-} and \textit{i-}propyl radicals.\footnote{ P.R. Franke, D.P. Tabor, C.P. Moradi, G.E. Douberly, J. Agarwal, H.F. Schaefer, E.L. Sibert, Infrared laser spectroscopy of the \textit{n}-propyl and \textit{i}-propyl radicals: stretch-bend Fermi coupling in the alkyl CH stretch region, J. Chem. Phys. 145 (2016) 224304.} Extension to the butyl radicals allows for examination of the transferability of the empirical local mode coupling parameters to all types of local alkyl radical environment.
Issue Date:23-Jun-20
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:APS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/107634
Date Available in IDEALS:2020-06-26


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