Journal
JOURNAL OF MOLECULAR SPECTROSCOPY
Volume 259, Issue 2, Pages 105-110Publisher
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jms.2009.12.001
Keywords
HCOOD; Vibrational spectrum; Ab initio; Matrix isolation; cis; Conformer
Funding
- Academy of Finland through the Finnish Center of Excellence in Computational Molecular Science
- University of Helsinki
- CSC - Center for Scientific Computing Ltd. (Espoo, Finland)
- Finnish Centre for International Mobility (CIMO)
- Faculty of Science, University of Helsinki [7500101]
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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. (C) 2009 Elsevier Inc. All rights reserved.
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