A distributed point polarizable force field for carbon dioxide
A distributed point polarizable model potential for carbon dioxide, with explicit terms for charge penetration and induction, is introduced. This model potential accurately describes the structures and interaction energies of small (CO2)n clusters and also gives the second virial coefficients and radial distribution functions of supercritical CO2 in excellent agreement with experiment. © 2012 Springer-Verlag.
Publication Source (Journal or Book title)
Theoretical Chemistry Accounts
Wang, F., Kumar, R., & Jordan, K. (2012). A distributed point polarizable force field for carbon dioxide. Theoretical Chemistry Accounts, 131 (3), 1-8. https://doi.org/10.1007/s00214-012-1132-z