Angyan, Janos G.; Jansen, Georg; Loos, Michel; Haettig, Christof; Hess, Bernd A.:

Distributed polarizabilities using the topological theory of atoms in molecules.

In: Chemical Physics Letters, Jg. 219 (1994) ; Nr. 3-4, S. 267-273
ISSN: 0009-2614
Zeitschriftenaufsatz / Fach: Chemie
Distributed atom-atom multipolar polarizabilities have been calcd. at the coupled perturbed Hartree-Fock level, using Bader's topol. theory to partition the mol. charge d. into at. domains. The proposed scheme applies without difficulty to mols. of arbitrary shape and symmetry and maintains a remarkable stability of the individual at. polarizability components with respect to basis set extension, exemplified by the mols. CO, H2O, NH3 and BF3.