Efficient generation of flexible-monomer intermolecular potential energy surfaces.
A new method of generating flexible-monomer intermolecular interaction potentials has been proposed. The method, based on symmetry-adapted perturbation theory, extends a rigid-monomer potential into a flexible-monomer one at a cost negligible compared to performing calculations on a full-dimensional grid (i.e., including internal degrees of freedom of monomers). The non-rigidity effects are accounted for by density-overlap integrals and by asymptotic expansion coefficients. Results for a model system (Ar-HF) demonstrate that the method recovers a substantial portion of these effects.
Murdachaew
Garold
G
Department of Physics and Astronomy, University of Delaware, Newark, Delaware 19716, USA.
Szalewicz
Krzysztof
K
Bukowski
Robert
R