Examples of Systematic Potentials

Full Model Energy (kj/mol) Modified Model Energy (kJ/mol) 

Sensitivity of Minimum Energy Structure of (H20)2 to Various Approximations in the Model Potential  

Another simpler systematic potential was derived for chlorine, using the two atomic sites for the distributed multipoles and dispersion coefficients. The anisotropic atom-atom repulsion potential was derived from the overlap model, with the proportionality constant and one major anisotropic coefficient being adjusted by empirical fitting to the crystal structure. This empirical adjustment appeared to effectively absorb the missing contributions, including the many-body effects, because the potential was able to reproduce a wide range of properties of the solid and liquid from Monte Carlo simulations. 

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