###
Intermolecular Interaction Energies by Topologically Partitioned
Electric Properties. I. Electrostatic and Induction Energies in
One-Centre and Multi-Centre Multipole Expansions

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

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

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

*Mol. Phys. ***88**, 69-92 (1996)

(Received 23 October 1995; accepted 30 December 1995)

Certain difficulties with the usual one-centre multipole expansion of
long-range intermolecular interaction energies can be circumvented by
multi-centre multipole expansions using several expansion sites in each
molecule, such as the nuclear positions for example.
Based on the topological partitioning of the molecular volume provided
by Bader's `Atoms in Molecules' theory we have recently developed a
method to calculate the required atomic multipole moments and
polarizabilities.
We study the performance of these toplogically partitioned electric
properties for the calculation of multipole expanded first-order
electrostatic and second-order induction energies by comparing their
convergence behaviour to that of the corresponding one-centre
expansions.
The homomolecular dimers of the water, carbon monoxide, cyanogen,
and urea molecules serve as examples.
The results show that distributed electric properties calculated within
the topological partitioning scheme indeed solve the
`shape' convergence problem, which arises in the
calculation of interaction energies of large non-spherical molecules
via multipole expansions.

**View Article:**
PDF
(access restricted to domain theochem.rub.de)

Back to the list of Publications by the Quantum Chemistry (Hättig) Group