THE STRUCTURE OF ScC2 (~X2A1): A COMBINED FOURIER TRANSFORM MICROWAVE/MILLIMETER-WAVE SPECTROSCOPY AND COMPUTATIONAL STUDY

Burton, Mark

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https://hdl.handle.net/2142/107525 Copy

Description

Title

THE STRUCTURE OF ScC2 (~X2A1): A COMBINED FOURIER TRANSFORM MICROWAVE/MILLIMETER-WAVE SPECTROSCOPY AND COMPUTATIONAL STUDY

Author(s)

Burton, Mark

Contributor(s)

Ziurys, Lucy M.; DeYonker, Nathan ; Lane, Jeffrey Hayden; Halfen, DeWayne T; Cheng, Qianyi

Issue Date

24-Jun-20

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

English

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http://hdl.handle.net/2142/107525

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