Vibrational spectroscopy of trans and cis deuterated formic acid (HCOOD): Anharmonic calculations and experiments in argon and neon matrices |
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| Authors: | K Marushkevich J Lundell M Räsänen |
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| Institution: | a Laboratory of Physical Chemistry, University of Helsinki, P.O. Box 55, FIN-00014 Helsinki, Finland
b Department of Chemistry, University of Jyväskylä, P.O. Box 35, FIN-40014 Jyväskylä, Finland |
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| Abstract: | The absorption spectra of trans and cis conformers of deuterated formic acid (HCOOD) isolated in argon and neon matrices are analyzed in the mid-infrared and near-infrared spectral regions (7900-450 cm−1). Vibrational excitation by narrow-band IR radiation is used to convert the lower-energy trans conformer to the higher-energy cis form. A large number of overtone and combination bands are identified. The results of anharmonic vibrational calculations (CC-VSCF) for both conformers are reported and compared to the experimental spectra. |
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| Keywords: | HCOOD Vibrational spectrum Ab initio Matrix isolation cis Conformer |
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