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

文献情報

出版日 2011-11-14

DOI 10.1039/C1CP22349F

インパクトファクター 3.676

著者

Charles F. Windisch, Jr., Vassiliki-Alexandra Glezakou, Paul F. Martin, B. Peter McGrail, Herbert T. Schaef

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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

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Physical Chemistry Chemical Physics

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