CHARGE-DISTRIBUTIONS AND EFFECTIVE ATOMIC CHARGES IN TRANSITION-METAL COMPLEXES USING GENERALIZED ATOMIC POLAR TENSORS AND TOPOLOGICAL ANALYSIS

Advantages and shortcomings of three different definitions of the atomic charges, namely, the Mulliken, the generalized atomic polar tensors (GAPT), and the topological ones, are judged by applying them to the results of ab initio calculations on the TiF4, Ni(CO)4, and FeH64- molecules. In agreement with previous reports, we find that the Mulliken charges vary widely with the choice of basis sets and therefore their utilization for the analysis of electronic structure of the transition-metal complexes is of little practical importance. On the other hand, both the GAPT and Bader's charges show a remarkable insensitivity to the quality of the basis sets. © 1990 American Chemical Society.