Editing Carbon dioxide
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<math>r_{\mathrm {OC}}</math> = 1.2869 Å, <math>\sigma_{C}=</math> 2.8137 Å <math>\epsilon_{C}/k_B=</math> 12.3724 K and <math>\sigma_{O}=</math> 2.9755 Å, <math>\epsilon_{O}/k_B=</math> 100.493 K. | <math>r_{\mathrm {OC}}</math> = 1.2869 Å, <math>\sigma_{C}=</math> 2.8137 Å <math>\epsilon_{C}/k_B=</math> 12.3724 K and <math>\sigma_{O}=</math> 2.9755 Å, <math>\epsilon_{O}/k_B=</math> 100.493 K. | ||
====Murthy, Singer and McDonald==== | ====Murthy, Singer and McDonald==== | ||
Murthy, Singer and McDonald proposed four models <ref>[http://dx.doi.org/10.1080/00268978100102331 C. S. Murthy, K. Singer, and I. R. McDonald "Interaction site models for carbon dioxide", Molecular Physics '''44''' pp. 135-143 (1981)]</ref>, two models (A1 and A2) consisting of two [[Lennard-Jones model | 12-6 Lennard-Jones sites]] located roughly on the [[oxygen]] atoms, plus a point quadrupole located at the molecular centre of mass. Model B differed from models A1 and A2 in the use of the [[9-6 Lennard-Jones potential]], and model C was a three site model using the [[Combining rules#Lorentz-Berthelot rules| Lorentz-Berthelot combining rules]] for the C-O interactions | Murthy, Singer and McDonald proposed four models <ref>[http://dx.doi.org/10.1080/00268978100102331 C. S. Murthy, K. Singer, and I. R. McDonald "Interaction site models for carbon dioxide", Molecular Physics '''44''' pp. 135-143 (1981)]</ref>, two models (A1 and A2) consisting of two [[Lennard-Jones model | 12-6 Lennard-Jones sites]] located roughly on the [[oxygen]] atoms, plus a point quadrupole located at the molecular centre of mass. Model B differed from models A1 and A2 in the use of the [[9-6 Lennard-Jones potential]], and model C was a three site model using the [[Combining rules#Lorentz-Berthelot rules| Lorentz-Berthelot combining rules]] for the C-O interactions . | ||
====Oakley and Wheatley==== | ====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>. | 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>. |