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Title:Rotational spectroscopy of cf2clccl3 and analysis of hyperfine structure from four quadrupolar nuclei
Author(s):Kisiel, Zbigniew
Contributor(s):Cocinero, Emilio J.; Basterretxea, Francisco J.; Uriarte, Iciar; Białkowska-Jaworska, Ewa
Subject(s):(Hyper)fine structure, tunneling
Abstract:CF$_2$ClCCl$_3$ has recently been identified among several new ozone- depleting substances in the atmosphere. There are no literature reports concerning rotational spectroscopy of this molecule, although we were recently able to report its first chirped pulse, supersonic expansion spectrum.\footnote{Z.Kisiel, E.Bia\l kowska-Jaworska, L.Pszcz\'o\l kowski, I.Uriarte, P.Ejica, F.J.Basterretxea, E.J.Cocinero, 70$^{th}$ ISMS, Champaign-Urbana, Illinois, RF-11 (2015).} CF$_2$ClCCl$_3$ has a rather small dipole moment so that the spectrum is weak and each transition displays very complex nuclear quadrupole hyperfine structure resulting from the presence of four chlorine nuclei. \vspace{0.2cm} We have presently been able to carry out a complete analysis of the hyperfine structure by combining the information from chirped pulse spectra with dedicated higher resolution measurements made with a cavity supersonic expansion instrument. The hyperfine analysis was carried out with Pickett's SPFIT/SPCAT package and the sizes of Hamiltonian matrices are sufficiently large to require the use of 64-bit compilation of these programs (made available for both Windows and Linux systems on the PROSPE website). The resulting fit is to within experimental accuracy and is supported by $ab~initio$ calculations. The precise values of off-diagonal hyperfine constants for all nuclei lead to useful angular information that is complementary to direct structural information from moments of inertia.\footnote{Z.Kisiel, E.Bia\l kowska-Jaworska, L.Pszcz\'o\l kowski, {\it J.Chem.Phys.} {\bf 109}, 10263 (1998).}
Issue Date:2016-06-22
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper/Presentation
Rights Information:Copyright 2016 by the authors
Date Available in IDEALS:2016-08-22

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