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Carbon dioxide (CO2)
The BBV (Bock, Bich and Vogel) model .
|Model||(Å)||kJ/mol/rad2||(Å)||(K)||(Å)||(K)||(Å)||(K)||q(O) (e)||q(C) (e)|
The bond bending potential is given by
Gaussian charge polarizable carbon dioxide (GCPCDO) model .
Merker, Engin, Vrabec and Hasse
The Merker, Engin, Vrabec and Hasse model  consists of three 12-6 Lennard-Jones sites along with a point quadrupole ( DÅ) placed on the carbon site. The model is given by = 1.2869 Å, 2.8137 Å 12.3724 K and 2.9755 Å, 100.493 K.
Murthy, Singer and McDonald
Murthy, Singer and McDonald proposed four models , two models (A1 and A2) consisting of two 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 Lorentz-Berthelot combining rules for the C-O interactions.
The Mognetti et al. model   is a coarse–grained model having either explicit (point) quadrupolar interactions or spherically averaged quadrupolar interactions, in conjunction with a single 12-6 Lennard-Jones site.
Oakley and Wheatley
The Oakley and Wheatley (OW) model .
SAPT (symmetry-adapted perturbation theory) .
Parameters for CO2 for use in the TraPPE force field are C having K and Å with a partial charge of 0.70 e, and O having K and Å with a partial charge of -0.35 e . The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.16 Å. Unlike interactions use the Lorentz-Berthelot combining rules.
Zhang and Duan
Parameters for CO2 for the Zhang and Duan model    are C having K and Å with a partial charge of 0.5888 e, and O having K and Å with a partial charge of -0.2944 e. The molecular geometry is rigid, linear, with a C-C bond length set at the experimental value of 1.163 Å. Unlike interactions use the Lorentz-Berthelot combining rules.
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- Robert Hellmann "Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide", Journal of Chemical Physics 146 054302 (2016)
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