Distributed Atomic Multipole Moments for Solving Problems of Computational Chemistry

摘要

The history of developing ways of calculating atomic multipole moments is briefly described along with stages of the development and specific features of contemporary approaches in this field. A way based on the approach used by Saunders et al. is proposed for extrapolating atomic multipole moments in silica zeolites, and the behavior of an electrostatic potential (EP) and field (EF) with respect to qualitative improvement of the atomic basis is studied. It is shown that the absence of EP convergence when improving the basis in sieves can be corrected by considering the ionicity of a zeolite to attain the minimum EP deviation from the most precise value limited by the change in the EF.