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Topologically Partitioned Dynamic Polarizabilities Using the
Theory of Atoms in Molecules

Christof Hättig^{a}, Georg Jansen^{b},
Bernd Artur Heß^{a},
and Janós G. Ángyán^{b},

^{b}*Institut für
Physikalische und Theoretische Chemie,
Universität Bonn, Wegelerstr. 12,
D-53115 Bonn, Germany
*

^{a}*Laboratoire de Chemie Théorique,
Université de Nancy I,
URA CNRS No. 510, B.P. 239,
F-54506 Vandoeuvre-lès-Nancy Cedex, France
*

*Can. J. Chem. ***74**, 976-987 (1996)

Received October 13 1995.

Frequency-dependent distributed polarizabilities have been determined from
time-dependent Hartree-Fock calculations, using the partitioning of the
molecular space suggested by Bader's topological theory of atoms in molecules.
The basis set dependence of the distributed dynamic polarizabilities is
analyzed in terms of the first few Cauchy moments, for the carbon monoxide,
water, cyanogen, urea and benzene molecules. Two alternative relocalization
schemes have been considered in order to reduce the number of distributed
dynamic polarizability parameters. The first one, closely related
to the atomic polarizability model of Bader, leads to atomic charge-dipole
and dipole-dipole polarizabilities, describing the response of the
molecular charge distribution to a uniform external field, in terms of
atomic charges and dipoles. The second scheme, similar to that suggested
by Stone, retains the fully distributed description of the dynamic charge-flow
polarizabilities, while all two-center dipole-dipole and charge-dipole
contributions are condensed in one-center dynamic dipole-dipole polarizabilities.

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