Distributed polarizabilities using the topological theory of atoms in molecules

János G. Ángyána, Georg Jansena, Michel Loosa, Christof Hättigb, Bernd Artur Heßb
aLaboratoire de Chemie Théorique, Université de Nancy I, URA CNRS No. 510, B.P. 239, F-54506 Vandoeuvre-lès-Nancy Cedex, France
bInstitut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany

Chem. Phys. Lett. 219, 267-273 (1994)
(Received 17 December 1997)

Distributed atom-atom multipolar polarizabilities have been calculated at the coupled perturbed Hartree-Fock (CPHF) level, using Bader's topological theory of partition the molecular charge density into atomic domains. The proposed scheme applies without difficulty to molecules of 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.

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