Angyan, Janos G.; Jansen, Georg; Loos, Michel; Haettig, Christof; Hess, Bernd A.:
Distributed polarizabilities using the topological theory of atoms in molecules.
1994
In: Chemical Physics Letters, Jg. 219 (1994), Heft 3-4, S. 267 - 273
Artikel/Aufsatz in Zeitschrift1994Chemie
Titel:
Distributed polarizabilities using the topological theory of atoms in molecules.
Autor(in):
Angyan, Janos G.; Jansen, GeorgLSF; Loos, Michel; Haettig, Christof; Hess, Bernd A.
Erscheinungsjahr
1994

Abstract:

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.