Correlation between the atomic multipole moments and the charges of the neighboring atoms as a method for estimating the electrostatic field strength in crystals

摘要

The exactly calculated modulus of the electric field strength in a cross section of AFN alumophosphate sieve (Al: P = 1 : 1) and its approximate value estimated based on preliminary calculations of the electron density for sieves with a small unit cell (AEI, AEL, AFI, and CHA sieves) were compared. The number of neighboring atoms taken into account to estimate the function approximating the atomic multipole moments was increased, and the exponent in the power dependence of this function on the interatomic distance was selected.