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Title:Semi-experimental Equilibrium Structure Determination Of Thiophene (c4h4s)
Author(s):Esselman, Brian J.
Contributor(s):McMahon, Robert J.; Woods, R. Claude; Stanton, John F.; Kobayashi, Kaori; Owen, Andrew N.; Kougias, Samuel M.; Patel, Aatmik R.; Ichikawa, Yotaro; Orr, Vanessa L.
Subject(s):Structure determination
Abstract:Thiophene (\chem{C_4H_4S}, $\textit{C}_{2v}$ symmetry, $\mu_a$ = 0.55 D) is the sulfur analog of furan. With the intent of improving its gas-phase structure determination, its rotational spectrum was collected from 8 – 360 GHz, and 21 deuterium containing isotopologues were synthesized and their rotational spectra were collected from 130 – 360 GHz. The heavy atom $^{13}$C, $^{34}$S, and $^{33}$S isotopologues were observable in the rotational spectra of the normal isotopologue and several deuterium containing forms at natural abundance. The resultant determinable rotational constants (\textit{A}$^{\prime\prime}$, \textit{B}$^{\prime\prime}$, \textit{C}$^{\prime\prime}$) were computationally corrected for vibration-rotation interactions and electron mass with CCSD(T) calculations and 24 total isotopologues were least-squares fit to afford the semi-experimental equilibrium structure (\textit{r$_e$}$^{SE}$). For comparison, theoretical structures were determined at several levels of theory up to CCSD(T)/cc-pCV5Z. The quintuple zeta structure was further refined to account for extrapolation to the complete basis set limit, residual electron correlation beyond CCSD(T), relativistic effects, and the diagonal Born-Oppenheimer correction. The resultant \textit{r$_e$}$^{SE}$ structure and "best" theoretical structure are compared.
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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