DISTRIBUTED POLARIZABILITIES USING THE TOPOLOGICAL THEORY OF ATOMS INMOLECULES

Distributed atom-atom multipolar polarizabilities have been calculated at the coupled perturbed Hartree-Fock (CPHF) level, using Bader's top ological theory to partition the molecular charge density into atomic domains. The proposed scheme applies without difficulty to molecules o f arbitrary shape and symmetry and maintains a remarkable stability of the individual atomic polarizability components with respect to basis set extension, exemplified by the molecules CO, H2O, NH3 and BF3.