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Title:Oxazole: Precise Semi-experimental Equilibrium Structure Determination By Rotational Spectroscopy
Author(s):Adkins, Taylor K.
Contributor(s):McMahon, Robert J.; Woods, R. Claude; Esselman, Brian J.; Tsunekawa, Shozo; Kobayashi, Kaori; Zdanovskaia, Maria
Subject(s):Structure determination
Abstract:The rotational spectrum of oxazole (\textit{c}-\chem{C_3H_3NO}, C$_{s}$), an astrochemically relevant aromatic heterocycle, has been studied from 40 GHz to 360 GHz. Transitions of the ground vibrational state of the main isotopologue, as well as those of the five heavy-atom isotopologues ($^{15}$N, $^{18}$O, and three $^{13}$C), were detectable at natural abundance and have been fit to sextic centrifugally distorted Hamiltonians. All species are well fit with statistical uncertainties less than 40 kHz. Precise rotational and centrifugal distortion constants obtained for these species are compared to those obtained via B3LYP and CCSD(T) calculations. The experimental rotational constants have been corrected for vibration-rotation interactions and electron mass distributions. Preparation of deuterated isotopologues is underway and these data should yield a highly precise, semi-experimental equilibrium (r$_{e}$$^{SE}$) structure of oxazole, on par with the most precisely determined molecular structures.
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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