Calculation of orientation-dependent double-tensor moments for Coulomb-type intermolecular interactions

Christof Hättig and Bernd Artur Heß
Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstr. 12, D-53115 Bonn, Germany

Mol. Phys. 81, 813-824 (1994)
(Received 5 July 1993; accepted 14 September 1993)

A new derivation is presented for the orientation-dependent interaction tensors which describe the electrostatic interaction between two multipole or multipole polarizability distributions both given in their own molecule-fixed coordinate system. This derivation leads to an explicit equation that allows an easy and direct evaluation of formulae for the components of the double-tensors also for higher ranks. Such an equation is given for the real, for the complex spherical and for the cartesian moments. The formula is suitable to provide stable computer-generated expressions for tensor operators of any rank.

View Article:     PDF   (access restricted to domain

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