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

被引：3

作者：

Endres, Christian P. ^{[1
]}

Mellau, Georg Ch ^{[2
]}

Harding, Michael E. ^{[3
]}

Martin-Drumel, Marie-Aline ^{[4
]}

Lichau, Holger ^{[5
,6
]}

Thorwirth, Sven ^{[5
]}

机构：

[1] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany

[2] Justus Liebig Univ Giessen, Phys Chem Inst, Heinrich Buff Ring 17, D-35392 Giessen, Germany

[3] Karlsruher Inst Technol KIT, Inst Nanotechnol, Campus Nord,Postfach 3640, D-76021 Karlsruhe, Germany

[4] Univ Paris Saclay, Inst Sci Mol Orsay, CNRS, F-91405 Orsay, France

[5] Univ Cologne, Phys Inst 1, Zulpicher Str 77, D-50937 Cologne, Germany

[6] Burgemeester Patijnlaan 57-K, NL-2585 BJ The Hague, Netherlands

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 2021年 / 379卷 / 379期

关键词：

Vinyl acetylene; Butenyne; Far-IR rotation-vibration; Quantum chemical calculations; FTIR; GAUSSIAN-BASIS SETS; DIPOLE-MOMENT; ROTATIONAL SPECTRUM; MICROWAVE-SPECTRA; CARBON CHAINS; WAVE SPECTRUM; MANY-BODY; VINYLACETYLENE; EQUILIBRIUM; CCSD(T);

D O I：

10.1016/j.jms.2021.111469

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

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-Universitat, GieEen, Germany. The two energetically lowest vibrational fundamentals nu(13) and nu(18) 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 nu(13) or nu(18) 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 (MartinDrumel 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 In addition to the infrared study, so far unpublished millimeter-wave vibrational satellites that were measured in the course of an earlier study of the pure rotational spectrum of vinyl acetylene in its ground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. (C) 2021 Elsevier Inc. All rights reserved.

引用

页数：10

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