Rotational spectroscopy of pyridyl radicals

Meyer, Kelly S.

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https://hdl.handle.net/2142/107473 Copy

Description

Title

Rotational spectroscopy of pyridyl radicals

Author(s)

Meyer, Kelly S.

Contributor(s)

• Crabtree, Kyle N.
• Keane, Jasmine
• Sandhu, Anahut
• Westerfield, J. H.
• Johansen, Sommer L.

Issue Date

2020-06-23

Keyword(s)

Astronomy

Abstract

Radical chemistry is thought to play a role in the formation of complex molecules in space, including nitrogen heterocycles and prebiotic species. Radical derivatives of pyridine, one of the simplest nitrogen heterocycles, have been suggested as key intermediates in barrierless pathways to the formation of nitrogen-containing polycyclic molecules. We have calculated the equilibrium geometries of the \textit{ortho-}, \textit{meta-}, and \textit{para-}pyridyl radicals at the CCSD(T)/cc-pwCVTZ level of theory, along with nitrogen quadrupole and hyperfine interaction terms. Spin-rotation terms were calculated at CCSD(T)/cc-pwCVDZ. Vibrational corrections to the rotational constants have also been evaluated at the CCSD(T)/cc-pwCVDZ level using second-order vibrational perturbation theory. We will discuss the results of these calculations as well as efforts to obtain the rotational spectra of these radicals using Fourier transform microwave spectroscopy.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/107473

Copyright and License Information

Copyright 2020 is held by the Author(s)

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