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The z-1-cyano-1,3-butadiene (c5h5n) millimeter-wave rotational spectrum of the ground vibrational state and first two excited vibrational states (ν19 and ν27): a molecule of astrochemical importance
Dorman, P. Matisha
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https://hdl.handle.net/2142/107483
Description
- Title
- The z-1-cyano-1,3-butadiene (c5h5n) millimeter-wave rotational spectrum of the ground vibrational state and first two excited vibrational states (ν19 and ν27): a molecule of astrochemical importance
- Author(s)
- Dorman, P. Matisha
- Contributor(s)
- McMahon, Robert J.
- Woods, R. Claude
- McCarthy, Michael C.
- Lee, Kelvin
- Hyland, Grace E.
- Kougias, Samuel M.
- Esselman, Brian J.
- Issue Date
- 2020-06-25
- Keyword(s)
- Perturbations
- Resonances
- *-Teller
- Date of Ingest
- 2020-06-26T03:04:28Z
- Abstract
- We have synthesized and collected the 135 – 375 GHz rotational spectrum of Z-1-cyano-1,3-butadiene (\chem{C_5H_5N}), an open-chain isomer of pyridine. Its substantial dipole moments ($\mu_a$ = 3.3 D, $\mu_b$ = 2.3 D, B3LYP/6-311+G(2d,p)) make it an attractive species for detection by radioastronomy. We have fit the ground vibrational state to a low-error ($\sigma_{fit}$ = 0.039 MHz), partial octic, distorted-rotor Hamiltonian with 5,500+ distinct transitions in our frequency region, along with 34 hyperfine-resolved microwave transitions collected by the McCarthy Group in both a benzene/\chem{N_2} discharge and in a butadiene/\chem{CH_3CN} discharge. In collaboration, we were able to determine the nuclear hyperfine coupling constants and confirm the presence of Z-1-cyano-1,3-butadiene in the discharge experiments. This analysis provides the fundamental spectroscopic constants needed to support an astronomical search of Z-1-cyano-1,3-butadiene in the interstellar medium. Presently, we are analyzing the two lowest-energy fundamentals, \nub{19} and \nub{27} ($\Delta$E = 7.5 \wn, B3LYP/6-311+G(2d,p)). These fundamental states comprise a Coriolis-coupled dyad exhibiting $\it{a}-$ and $\it{b}$-type coupling, and this presentation will describe the progress of the dyad least-squares fit in the millimeter-wave analysis of Z-1-cyano-1,3-butadiene.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- Text
- Genre of Resource
- Conference Paper / Presentation
- Language
- eng
- Permalink
- http://hdl.handle.net/2142/107483
- Copyright and License Information
- Copyright 2020 is held by the Author(s)
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