Vibrational spectroscopy of cis- and trans-formic acid in solid argon |
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Authors: | Ermelinda M.S. Maç ô as,Jan Lundell,Leonid Khriachtchev,Markku Rä sä nen |
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Affiliation: | a Laboratory of Physical Chemistry, University of Helsinki, P.O. Box 55 (A.I. Virtasen aukio 1), FIN-00014 Helsinki, Finland b Department of Chemistry (CQC),University of Coimbra, P-3004-535 Coimbra, Portugal |
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Abstract: | Absorption spectra of cis and trans conformers of formic acid (HCOOH) isolated in solid argon are analyzed in the mid-infrared (4000-) and near-infrared (7800-) regions. The HCOOH absorption spectrum reveals matrix-site splitting for the trapped molecule. Narrowband tunable infrared radiation is used to pump a suitable vibrational transition of the trans conformer in order to promote site-selectively the conversion to the cis conformer and separate the spectral features of each site group. Several anharmonic resonances are identified for both conformers. The results of anharmonic vibrational ab initio calculations (CC-VSCF) for the trans and cis conformers of formic acid are reported and compared with the experimental spectra. |
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