High-resolution infrared study of vinyl acetylene: The ν13 (214 cm−1) and ν18 (304 cm−1) fundamentals - Archive ouverte HAL Access content directly
Journal Articles Journal of Molecular Spectroscopy Year : 2021

High-resolution infrared study of vinyl acetylene: The ν13 (214 cm−1) and ν18 (304 cm−1) fundamentals

Abstract

The high resolution vibrational spectrum of vinyl acetylene (C2H3CCH) has been investigated in the far infrared region from 180 to 360 cm−1 using the Bruker IFS 120 HR spectrometer at Justus-Liebig-Universität, Gießen, Germany. The two energetically lowest vibrational fundamentals ν13 and ν18 at 214 cm−1 and 304 cm−1, respectively, were measured at a resolution of 0.0016 cm−1. In addition to the fundamental modes, several hot bands originating from either ν13 or ν18 were observed and analyzed. The spectroscopic analysis was supported by high-level quantum-chemical coupled-cluster calculations and also made use of the Automated Spectral Line Assignment Procedure, ASAP, outlined earlier (Martin-Drumel et al., 2015). In addition to the infrared study, so far unpublished millimeter-wave vibrational satellites that were measured in the course of an earlier study of the pure rotational spectrum of vinyl acetylene in its ground vibrational state (Thorwirth and Lichau, 2003) were added to the data set and are reported here for the first time.
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Dates and versions

hal-03246648 , version 1 (02-06-2021)

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Christian P Endres, Georg Ch. Mellau, Michael E Harding, Marie-Aline Martin-Drumel, Holger Lichau, et al.. High-resolution infrared study of vinyl acetylene: The ν13 (214 cm−1) and ν18 (304 cm−1) fundamentals. Journal of Molecular Spectroscopy, 2021, 379, pp.111469. ⟨10.1016/j.jms.2021.111469⟩. ⟨hal-03246648⟩
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