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Fermi resonance in solid CO2 under pressure
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10.1063/1.4790537
/content/aip/journal/jcp/138/7/10.1063/1.4790537
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790537

Figures

Image of FIG. 1.
FIG. 1.

A schematic vibrational-energy-level diagram of CO2. The states drawn in black and grey are bright and dark states, respectively, of Raman spectroscopy.

Image of FIG. 2.
FIG. 2.

The cubic (Pa3) structure of solid CO2 (phase I). Drawn are 27 unit cells each containing four molecules in which dimers are treated quantum mechanically.

Image of FIG. 3.
FIG. 3.

The pressure dependence of the molar volume of solid CO2. The experimental data are taken from Refs. 37 and 38 .

Image of FIG. 4.
FIG. 4.

The pressure dependence of the IR and Raman band positions. The calculations (blue) are based on MP2/aug-cc-pVDZ and experimental data (red and grey) are taken from Refs. 10 and 14 .

Image of FIG. 5.
FIG. 5.

The calculated and observed Raman spectra of solid CO2 in the librational region. The calculated spectrum (blue) was obtained as the Gaussian convolution with a full width at half maximum (FWHM) of 10 cm−1 of the calculated histogram (also blue) at 4.0 GPa, whereas the observed (red) from Ref. 10 was obtained at 4.5 GPa.

Image of FIG. 6.
FIG. 6.

The pressure dependence of the Raman spectra of solid CO2 in the symmetric-stretching (Fermi-resonance) region. The experimental spectra (red) are the Gaussian convolution with a FWHM of 8.3 cm−1 of the peak positions and intensities that have been interpolated from the experimental data in Ref. 10 . The calculated spectra (blue) are also the Gaussian convolution with a FWHM of 8.3 cm−1.

Tables

Generic image for table
Table I.

The C–O bond length (r C–O), lattice constant (a), and molar volume (V) of solid CO2 at 0 GPa.

Generic image for table
Table II.

The cohesive energy (in kJ mol−1) of solid CO2 at 0 GPa with (ΔU 0) and without (ΔU e) the zero-point vibrational energy contribution.

Generic image for table
Table III.

The harmonic frequencies (ν in cm−1) and relative intensities (I) of the IR- (ungerade) and Raman-active (gerade) lattice vibrations of solid CO2 at 0 GPa. The intensities of the gerade modes are relative to that of the E g mode and those of the ungerade modes are relative to the higher-frequency F u mode.

Generic image for table
Table IV.

The frequencies of gaseous and solid CO2 (in cm−1).

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/content/aip/journal/jcp/138/7/10.1063/1.4790537
2013-02-19
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Fermi resonance in solid CO2 under pressure
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/7/10.1063/1.4790537
10.1063/1.4790537
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