The gas phase vibrational overtone spectrum of propane is measured using conventional near infrared (NIR) spectroscopy for the ΔvCH=2–5 regions and intracavity dye laser photoacoustic spectroscopy (IDL‐PAS) for the ΔvCH=5 and 6 regions. The peaks are assigned in terms of the local mode model. Experimental oscillator strengths are compared to values calculated for the CH‐stretching components of the spectrum. The calculations use a harmonically coupled, anharmonic oscillator local mode model to obtain the vibrational wave functions, and ab initio MO calculations at the SCF level with a 6‐31G* basis set to obtain the dipole moment function. The importance of intermanifold coupling is explored. The calculations can account for the fall‐off in intensity with increasing v, and can give a reasonably quantitative account of the relative intensities of the individual peaks within a given vibrational manifold. The questions of the relative intensities of primary and secondary CH bonds, and of the relative intensities of different methyl CH bonds are also explored.
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1 November 1990
Research Article|
November 01 1990
Intensities in local mode overtone spectra: Propane
Henrik G. Kjaergaard;
Henrik G. Kjaergaard
Department of Chemistry and Biochemistry, University of Guelph, Guelph, Ontario, Canada N1G 2W1
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Hengtai Yu;
Hengtai Yu
Department of Chemistry and Biochemistry, University of Guelph, Guelph, Ontario, Canada N1G 2W1
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Bernhard J. Schattka;
Bernhard J. Schattka
Department of Chemistry and Biochemistry, University of Guelph, Guelph, Ontario, Canada N1G 2W1
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Bryan R. Henry;
Bryan R. Henry
Department of Chemistry and Biochemistry, University of Guelph, Guelph, Ontario, Canada N1G 2W1
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Allan W. Tarr
Allan W. Tarr
Whiteshell Laboratories, Atomic Energy of Canada Limited Research Company, Pinawa, Manitoba, Canada R0E 1L0
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J. Chem. Phys. 93, 6239–6248 (1990)
Article history
Received:
May 03 1990
Accepted:
July 25 1990
Citation
Henrik G. Kjaergaard, Hengtai Yu, Bernhard J. Schattka, Bryan R. Henry, Allan W. Tarr; Intensities in local mode overtone spectra: Propane. J. Chem. Phys. 1 November 1990; 93 (9): 6239–6248. https://doi.org/10.1063/1.458993
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