The Structure Of Scc₂ (~x²a₁): A Combined Fourier Transform Microwave/millimeter-wave Spectroscopy And Computational Study

Lane, J. Hayden

Permalink

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

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

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

Language

eng

Permalink

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

DOI

10.15278/isms.2021.FD02

Owning Collections