Carbon dioxide: Difference between revisions

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{{Jmol_general|carbon_dioxide.pdb|Carbon dioxide}}
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'''Carbon dioxide''' (CO<sub>2</sub>)
'''Carbon dioxide''' (CO<sub>2</sub>)
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====EPM====
====EPM====
A series of popular models for CO<sub>2</sub> are those of Harris and Yung <ref>[http://dx.doi.org/10.1021/j100031a034 Jonathan G. Harris and Kwong H. Yung "Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model", Journal of Physical Chemistry '''99''' pp. 12021-12024 (1995)]</ref>, namely the '''EPM Rigid''', the '''EPM Flexible''' and the '''EPM2''' models.
A series of popular models for CO<sub>2</sub> are those of Harris and Yung <ref>[http://dx.doi.org/10.1021/j100031a034 Jonathan G. Harris and Kwong H. Yung "Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model", Journal of Physical Chemistry '''99''' pp. 12021-12024 (1995)]</ref>, namely the '''EPM Rigid''', the '''EPM Flexible''' and the '''EPM2''' models.
====GCPCDO====
Gaussian charge polarizable carbon dioxide (GCPCDO) model <ref>[http://dx.doi.org/10.1063/1.3519022 Rasmus A. X. Persson "Gaussian charge polarizable interaction potential for carbon dioxide", Journal of Chemical Physics '''134''' 034312 (2011)]</ref>.
====Oakley and  Wheatley====
The Oakley and  Wheatley (OW) model <ref>[http://dx.doi.org/10.1063/1.3059008  Mark T. Oakley and Richard J. Wheatley "Additive and nonadditive models of vapor-liquid equilibrium in CO2 from first principles", Journal of Chemical Physics '''130''' 034110 (2009)]</ref>.
====SAPT-s====
====SAPT-s====
SAPT (symmetry-adapted perturbation theory) <ref>[http://dx.doi.org/10.1063/1.479108  Robert Bukowski, Joanna Sadlej, Bogumil Jeziorski, Piotr Jankowski, Krzysztof Szalewicz, Stanislaw A. Kucharski, Hayes L. Williams, and Betsy M. Rice "Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory", Journal of Chemical Physics '''110''' pp. 3785- (1999)]</ref>.
SAPT (symmetry-adapted perturbation theory) <ref>[http://dx.doi.org/10.1063/1.479108  Robert Bukowski, Joanna Sadlej, Bogumil Jeziorski, Piotr Jankowski, Krzysztof Szalewicz, Stanislaw A. Kucharski, Hayes L. Williams, and Betsy M. Rice "Intermolecular potential of carbon dioxide dimer from symmetry-adapted perturbation theory", Journal of Chemical Physics '''110''' pp. 3785- (1999)]</ref>.
====GCPCDO====
====SYM====
Gaussian charge polarizable carbon dioxide (GCPCDO) model <ref>[http://dx.doi.org/10.1063/1.3519022 Rasmus A. X. Persson "Gaussian charge polarizable interaction potential for carbon dioxide", Journal of Chemical Physics '''134''' 034312 (2011)]</ref>.
The SYM model <ref>[http://dx.doi.org/10.1021/jp204563n Kuang Yu, Jesse G. McDaniel, and J. R. Schmidt "Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2", Journal of Physical Chemistry B '''115''' pp. 10054-10063 (2011)]</ref><ref>[http://dx.doi.org/10.1063/1.3672810 Kuang Yu and J. R. Schmidt "Many-body effects are essential in a physically motivated CO2 force field", Journal of Chemical Physics '''136''' 034503 (2012)]</erf>.
==References==
==References==
<references/>
<references/>

Revision as of 16:00, 20 January 2012


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Carbon dioxide

Carbon dioxide (CO2)

Models

BBV

The BBV (Bock, Bich and Vogel) model [1].

EPM

A series of popular models for CO2 are those of Harris and Yung [2], namely the EPM Rigid, the EPM Flexible and the EPM2 models.

GCPCDO

Gaussian charge polarizable carbon dioxide (GCPCDO) model [3].

Oakley and Wheatley

The Oakley and Wheatley (OW) model [4].

SAPT-s

SAPT (symmetry-adapted perturbation theory) [5].

SYM

The SYM model [6]<ref>Kuang Yu and J. R. Schmidt "Many-body effects are essential in a physically motivated CO2 force field", Journal of Chemical Physics 136 034503 (2012)</erf>.

References

Related reading

External resources