Efficient Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces
- 11 March 2002
- journal article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 88 (12) , 123202
- https://doi.org/10.1103/physrevlett.88.123202
Abstract
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.Keywords
This publication has 12 references indexed in Scilit:
- Intermolecular potentials with flexible monomersFaraday Discussions, 2001
- Symmetry-adapted perturbation theory with regularized Coulomb potentialJournal of Molecular Structure: THEOCHEM, 2001
- On the optimal choice of monomer geometry in calculations of intermolecular interaction energies: Rovibrational spectrum of Ar–HF from two- and three-dimensional potentialsThe Journal of Chemical Physics, 2000
- Application of the overlap model to calculating correlated exchange energiesChemical Physics Letters, 2000
- Water Pair and Three-Body Potential of Spectroscopic Quality fromAb InitioCalculationsPhysical Review Letters, 2000
- Ab Initio Interaction Potentials for Simulations of Dimethylnitramine Solutions in Supercritical Carbon Dioxide with CosolventsThe Journal of Physical Chemistry A, 1999
- Intermolecular potential and rovibrational levels of Ar–HF from symmetry-adapted perturbation theoryThe Journal of Chemical Physics, 1995
- Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals ComplexesChemical Reviews, 1994
- An overlap model for estimating the anisotropy of repulsionMolecular Physics, 1990
- Repulsive potentials for Cl−–R and Br−–R (R=He, Ne, and Ar) derived from beam experimentsThe Journal of Chemical Physics, 1976