Carbon dioxide

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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].

Murthy, Singer and McDonald

Murthy, Singer and McDonald proposed four models [4], 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 .

Oakley and Wheatley

The Oakley and Wheatley (OW) model [5].

SAPT-s

SAPT (symmetry-adapted perturbation theory) [6].

SYM

The SYM model [7][8].

References

Related reading

External resources