The kSP method to predicting behavior of atomic charges in molecules combines some advantages of the previous techniques (partial equalization of orbital electronegativities; fluctuating charge) and new approaches (two systems of s  and  p electrons have been considered separately; new parameters). New technique used Thole polarizabilities and van der Waals steric radiuses of atoms in molecules that obtained from the Natural bond orbital steric analyses. In method, new parameters are the tool for the estimation of quantum effects in the frame of classical computer simulation; they characterize the degree of perturbation of valence electrons at creating of chemical bonds. The new method can produce results show good agreement with results of ab initio calculations. In method suggested new parameters as a tool for the estimation of quantum effects in the frame of classical computer simulation.    The scheme of ab initio parametrization of kSP method.

Sense of partial atomic charges kSP for developed of polarizable force field in depend on induced electrostatic field by used cluster model at modeling of polar fluid

243rd National Meeting (2012)

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