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Quantifying cooperative intermolecular interactions for improved carbon dioxide capture materials
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10.1063/1.3624363
/content/aip/journal/jcp/135/6/10.1063/1.3624363
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/6/10.1063/1.3624363

Figures

Image of FIG. 1.
FIG. 1.

A simplified model of simultaneous intermolecular interactions in X2–CO2–Y complexes.

Image of FIG. 2.
FIG. 2.

The CCSD(T)-F12a/VDZ-F12 optimized geometry of (H2O)2–CO2.

Image of FIG. 3.
FIG. 3.

The CCSD(T)-F12a/VDZ-F12 optimized geometry of CO2–C5H5N.

Image of FIG. 4.
FIG. 4.

The CCSD(T)-F12a/VDZ-F12 optimized geometry of (HF)2–CO2–CH2O.

Tables

Generic image for table
Table I.

CCSD(T)-F12 interaction energies (in kJ mol−1) for (HF) n –CO2.a

Generic image for table
Table II.

CCSD(T)-F12a/VDZ-F12 interaction energies (in kJ mol−1) and selected geometric parameters (in Å ) for a series of CO2-Lewis acid complexes.

Generic image for table
Table III.

CCSD(T)-F12a/VDZ-F12 interaction energies (in kJ mol−1) and selected geometric parameters (in Å  and degrees) for a series of CO2-Lewis base complexes.

Generic image for table
Table IV.

CCSD(T)-F12a/VDZ-F12 interaction energies (in kJ mol−1) and selected geometric parameters (in Å) for cooperatively bonded complexes of the type (HF)2-CO2-Y.

Generic image for table
Table V.

CCSD(T)-F12a/VDZ-F12 interaction energies (in kJ mol−1) and selected geometric parameters (in Å) for cooperatively bonded complexes of the type X2–CO2–CH2O.

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/content/aip/journal/jcp/135/6/10.1063/1.3624363
2011-08-11
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantifying cooperative intermolecular interactions for improved carbon dioxide capture materials
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/6/10.1063/1.3624363
10.1063/1.3624363
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