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Potential energy surfaces for the electronic states of the HCCS radical correlating at linear nuclear arrangement with the A 2 state are calculated by means of an extensive ab initio approach. They ar...
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Experimental and ab initio investigation of the O–H overtone vibration in ethanol

J. Chem. Phys. 117, 4245 (2002); doi:10.1063/1.1496472

Issue Date: 1 September 2002

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Jason D. Weibel
Noyes Laboratory of Chemical Physics, 127-72, California Institute of Technology, Pasadena, California 91125

Charles F. Jackels
Computing and Software Systems and Interdisciplinary Arts and Science Programs, University of Washington, Bothell, Washington 98021

Robert L. Swofford
Department of Chemistry, Wake Forest University, Winston-Salem, North Carolina 27109
The intracavity dye laser photoacoustic absorption spectra of ethanol, ethanol (1,1-d2), and ethanol (2,2,2-d3) are reported for the region 16 550–16 700 cm–1, which contains the O–H fourth overtone (DeltanuOH = 5) vibration. The distinct absorption bands have been assigned to the trans and gauche conformational isomers. Comparison of the spectra reveals a coupling between the OH and methylene CH vibrations in only the gauche conformer of ethanol, an effect that had not been observed in the fundamental spectrum. Ab initio electronic structure and vibrational frequency calculations are used to clarify and support the analysis of the ethanol OH vibrational spectrum and to evaluate the relative energies of the conformers. ©2002 American Institute of Physics.
History: Received 7 May 2002; accepted 4 June 2002
Permalink: http://link.aip.org/link/?JCPSA6/117/4245/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Kf
    Molecular properties and interactions with photons Molecular spectra Visible spectra
  • 33.20.Tp
    Molecular properties and interactions with photons Molecular spectra Vibrational analysis
  • 33.15.Hp
    Molecular properties and interactions with photons Properties of molecules Barrier heights (internal rotation, inversion, rotational isomerism, conformational dynamics)
  • YEAR: 2002

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ISSN:
0021-9606 (print)   1089-7690 (online)
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