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Abstract In order to build a complete potential model to perform classical molecular dynamic simulations of liquid HF, a new optimization method is proposed to obtain transferable parameters for charge equilibration method on the basis of ab initio reference data. The optimized parameters (the electronegativity χ and the Slater orbital exponent ζ for H and F atoms) appear to be able to reproduce the variations of the electrostatic potential calculated from an ab initio method in a liquid phase of HF molecules for different thermodynamic conditions. It is concluded that the proposed method is general, precise and efficient to obtain transferable and realistic parameters. Keywords: Parameter optimizationFluctuating chargesCharge equilibration methodElectrostatic potential
Bourasseau et al. (Mon,) studied this question.