Distributed polarizabilities using the topological theory of atoms in molecules.
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.
Dieser Eintrag ist freigegeben.