Editing Carbon dioxide
Jump to navigation
Jump to search
The edit can be undone. Please check the comparison below to verify that this is what you want to do, and then publish the changes below to finish undoing the edit.
Latest revision | Your text | ||
Line 10: | Line 10: | ||
{| style="width:80%; height:100px" border="1" | {| style="width:80%; height:100px" border="1" | ||
|- | |- | ||
| Model || <math>r_{\mathrm {OC}}</math> (Å)|| <math>k_{\theta}</math> kJ/mol/rad<sup>2</sup> ||<math>\sigma_{C-C}</math> (Å)|| <math>\epsilon_{C-C}/ | | Model || <math>r_{\mathrm {OC}}</math> (Å)|| <math>k_{\theta}</math> kJ/mol/rad<sup>2</sup> ||<math>\sigma_{C-C}</math> (Å)|| <math>\epsilon_{C-C}/K</math> (K)||<math>\sigma_{O-O}</math> (Å)|| <math>\epsilon_{O-O}/K</math> (K)||<math>\sigma_{C-O}</math> (Å)|| <math>\epsilon_{C-O}/K</math> (K)|| q(O) (e) || q(C) (e) | ||
|- | |- | ||
| EPM || 1.161 || 1275 || 2.785 || 28.999 || 3.064 || 82.997 || 2.921 || 49.060 || -0.33225 || +0.6645 | | EPM || 1.161 || 1275 || 2.785 || 28.999 || 3.064 || 82.997 || 2.921 || 49.060 || -0.33225 || +0.6645 | ||
Line 25: | Line 25: | ||
====GCPCDO==== | ====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>. | 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>. | ||
====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. |