University of Illinois Urbana-Champaign

The Structure Of Scc<sub>2</sub> (&#126;x<sup>2</sup>a<sub>1</sub>): A Combined Fourier Transform Microwave/millimeter-wave Spectroscopy And Computational Study

Lane, J. Hayden

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5586.pdf
FD02_5586.pdf

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https://hdl.handle.net/2142/111412

Description

Title
The Structure Of Scc2 (~x2a1): A Combined Fourier Transform Microwave/millimeter-wave Spectroscopy And Computational Study
Author(s)
Lane, J. Hayden
Contributor(s)
  • Ziurys, Lucy M.
  • DeYonker, Nathan
  • Halfen, DeWayne T
  • Cheng, Qianyi
  • Burton, Mark
Issue Date
2021-06-25
Keyword(s)
Small molecules
Date of Ingest
  • 2021-09-24T21:09:42Z
  • 2022-01-21T16:08:30Z
Abstract
Pure rotational spectra of Sc$^{13}$C$_{2}$ (\~{X}$^{2}$A$_{1}$) and Sc$^{12}$C$^{13}$C (\~{X}$^{2}$A$^{\prime}$) have been obtained using Fourier Transform microwave/millimeter-wave methods. These molecules were synthesized from the combination of scandium vapor, produce via laser ablation, with mixtures of $^{13}$CH$_{4}$ or $^{13}$CH$_{4}$/$^{12}$CH$_{4}$, diluted in argon. The four lowest a-type rotational transitions were observed for both species in the frequency range of 14 – 61 GHz. Each exhibit hyperfine splittings due to the nuclear spins of $^{13}C$ (\textit{I} = 1/2) and/or Sc (\textit{I} = 7/2). Rotational, spin-rotation, and hyperfine parameters have been determined for these isotopologues, and a refined structure for ScC$_{2}$ established. In addition, a quartic force field was calculated for ScC$_{2}$ and its isotopologues using a highly accurate coupled cluster-based composite method, incorporating complete basis set extrapolation, scalar relativistic corrections, outer core and inner core electron correlation, and higher-order valence correlation effects. The ratio of experimental to theoretical (\textit{B}+\textit{C}) values is 1.005 for all calculated isotopologues, yielding a promising route towards predictive gas phase rotational spectroscopy for new metal-carbon bearing radicals.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/111412
DOI
10.15278/isms.2021.FD02

Owning Collections

Abstracts & Presentations - 2021 International Symposium on Molecular Spectroscopy PRIMARY