PROPANE ISOTOPOLOGUES: HIGH RESOLUTION SYNCHROTRON FAR-IR SPECTRA OF THE SYMMETRICALLY DEUTERATED SPECIES CH3CH2CD3, CD3CH2CD3 AND C3D8. FIRST EXPERIMENTALLY DETERMINED GROUND STATE CONSTANTS FOR THESE SPECIES

Daunt, Stephen J.

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Title

PROPANE ISOTOPOLOGUES: HIGH RESOLUTION SYNCHROTRON FAR-IR SPECTRA OF THE SYMMETRICALLY DEUTERATED SPECIES CH3CH2CD3, CD3CH2CD3 AND C3D8. FIRST EXPERIMENTALLY DETERMINED GROUND STATE CONSTANTS FOR THESE SPECIES

Author(s)

Daunt, Stephen J.

Contributor(s)

Zhao, Jianbao ; Billinghurst, Brant E.; Western, Colin ; Grzywacz, Robert

Issue Date

23-Jun-20

Keyword(s)

Structure determination

Abstract

\begin{wrapfigure}{l}{0pt} \includegraphics[scale=0.2]{C3D8.eps} \end{wrapfigure} We are continuing our project of obtaining high resolution vibration-rotation spectra of propane isotopologues using the Far-IR beamline at the Canadian National Synchrotron (CLS). We have already reported on all the singly $^{13}$C and singly D substituted varieties as well as the 2,2-D$_{2}$ species at previous ISMS meetings (2017-19) and in a recent paper on 2-$^{13}$C-Propane \footnote{Daunt, Grzywacz, Western, Lafferty, Flaud, Billinghurst, and Hutchings, J. Mol. Structure, in press (doi:10.1016/j.molstruc.2020.127851).}. These studies have allowed us to determine ground state inertial and centrifugal distortion rotational constants for these molecules that have no pure rotational spectra in the literature except for the 6 lines reported by Lide\footnote{D. R. Lide, J. Chem. Physics 33, 1514-1518 (1960).} in 1960 of normal propane and two $^{13}$C and D versions. In this talk we will present the high resolution spectra (0.00096 \wn) for the CCC skeletal bendings of \chem{CH_3CH_2CD_3}, \chem{CD_3CH_2CD_3} and \chem{C_3D_8}. These studies have yielded corrected observed band origins\footnote{Gayles and King, Spectrochim. Acta 21, 543-557 (1965); K. M. Gough, W. F. Murphy and K. Raghavachari, J. Chem. Phys. 87, 3332-3340 (1987).} and rotational constants for the three species. Preliminary values for each species are listed here in wavenumbers. \chem{CH_3CH_2CD_3}: \nub{9} = 335.664740(40), A$_{0}$ = 0.8185513(12), B$_{0}$ = 0.24400666(39), C$_{0}$ = 0.21852642(41); \chem{CD_3CH_2CD_3}: \nub{16} = 306.4, A$_{0}$ = 0.711202, B$_{0}$ = 0.213021, C$_{0}$ = 0.193244; \chem{C_3D_8}: \nub{9} = 303.936065(23), A$_{0}$ = 0.58742224(42), B$_{0}$ = 0.20872437(23), C$_{0}$ = 0.18588200(18).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

English

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