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Thermodynamic and kinetic stabilities of CO2 oligomers
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10.1063/1.4797465
/content/aip/journal/jcp/138/13/10.1063/1.4797465
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4797465

Figures

Image of FIG. 1.
FIG. 1.

The molecular structures and symmetries of 1,2-dioxetanedione 1, 1,3-dioxetanedione 2, 1,3,5-trioxanetrione 3 and their corresponding transitions structures TS1, TS2, TS3 to dissociation into separate CO2 molecules. Bond distances (Ångstrom) and angles (degree) calculated at the CCSD and M06-2X (in parentheses) levels are included.

Image of FIG. 2.
FIG. 2.

The relative energies along the minimal-energy paths to dissociation calculated at the M06-2X level (blue) curves and the CCSD(T)//CCSD barrier heights (black) line segments.

Image of FIG. 3.
FIG. 3.

The C3-symmetric trimer of CO2 trimers with red (dark) oxygen atoms and grey (light) carbon atoms. The eighth carbon atom eclipses the ninth in the upper part of the figure, which is oriented to show that none of the four rings, with three carbon atoms each, is planar.

Tables

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Table I.

Relative energies of 1, 2, and 3 with respect to CO2.

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Table II.

Transition state energies (relative to 1, 2, and 3) and frequencies.

Generic image for table
Table III.

Activation parameters for oligomer dissociation.

Generic image for table
Table IV.

Vibrational modes of the C2v dimer, 1.

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Table V.

Vibrational modes of the D2h dimer, 2.

Generic image for table
Table VI.

Vibrational modes of the D3h trimer, 3.

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/content/aip/journal/jcp/138/13/10.1063/1.4797465
2013-04-02
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Thermodynamic and kinetic stabilities of CO2 oligomers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4797465
10.1063/1.4797465
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