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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
Subject(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.
Issue Date:2021-06-25
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Date Available in IDEALS:2021-09-24

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