Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5415951 | Journal of Molecular Spectroscopy | 2007 | 6 Pages |
Abstract
Altitude-resolved volume mixing ratio profiles of CFC-113 have recently become available on a global scale with the Atmospheric Chemistry Experiment (ACE) satellite mission. However, the accuracy of the retrieval is currently limited by the uncertainties on the spectroscopic parameters of CFC-113. This paper reports on the geometrical structure, harmonic frequencies and intensities in the mid-infrared region of the two conformers of CFC-113 and the evaluation of whether theoretical calculations reproduce measurements. The calculations are performed using density functional theory at the B3LYP/6-311+G(3df) level. The molecular geometry parameters, the enthalpy difference and the potential barrier between conformers are calculated. The harmonic frequency of the normal modes of vibration are presented and accurately compared to experimental data. Overtones and combination bands are assigned in the 1200-2500Â cmâ1 region.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Karine Le Bris, Kimberly Strong, Stella M.L. Melo, Jason C. Ng,