CHARGE DISPLACEMENT ANALYSIS - A NEW GENERAL-METHOD TO ESTIMATE ATOMIC CHARGES IN MOLECULES AND CLUSTERS

A new method, termed CDA, for charge distribution analysis, to estimat e net charges of atoms in molecules or clusters is proposed. The metho d is based on well defined physical quantities and avoids many of the shortcomings of the Mulliken population analysis while keeping the ide a that charge or electronic density on atoms is defined through their basis functions. Several examples, including the CH4 molecule, bulk Mn O and chemisorption of O and CN on Cu(100), are presented.