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Issue 8, 2012
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Raman spectrum of supercritical C18O2 and re-evaluation of the Fermi resonance

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Abstract

We report the first Raman spectra of fully 18O-labeled supercritical CO2 (scCO2) and various isotopic mixtures. The experimental results, coupled with ab initio molecular dynamics calculations, demonstrate that the frequencies assigned to the Fermi dyad of the CO2 molecule transpose upon isotopic labeling of both oxygen atoms. Although the transposition of the Fermi dyad of CO2 gas due to isotopic substitution has been discussed before, this is the first confirmation of the effect in the Raman spectrum of the supercritical fluid and provides necessary groundwork for future Raman spectroscopy studies of reactions in this important medium. More importantly, the work yields a quantitative assessment of the mixing of states upon labeling that provides the needed clarification concerning the pedigree of the assignments for the dyad of CO2 under supercritical conditions.

Graphical abstract: Raman spectrum of supercritical C18O2 and re-evaluation of the Fermi resonance

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Publication details

The article was received on 19 Jul 2011, accepted on 28 Oct 2011 and first published on 14 Nov 2011


Article type: Paper
DOI: 10.1039/C1CP22349F
Citation: Phys. Chem. Chem. Phys., 2012,14, 2560-2566
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    Raman spectrum of supercritical C18O2 and re-evaluation of the Fermi resonance

    C. F. Windisch, V. Glezakou, P. F. Martin, B. P. McGrail and H. T. Schaef, Phys. Chem. Chem. Phys., 2012, 14, 2560
    DOI: 10.1039/C1CP22349F

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