Semi-empirical atomic charges for use in computational chemistry of molecular sieves

Building on existing methods for the estimation of partial atomic charges by the use of semi-empirical density functional theory, we propose a method that is both reliable and computationally efficient when applied to solids. The modifications include the use of the s-p promotion energy for those elements where the range of charges found exceeds the boundaries of one particular valence subshell. In the case of Al, this is shown to work quite well. (C) 1998 Elsevier Science B.V. All rights reserved.