Calculation of Intermolecular Interaction Energies using Symmetry-Adapted Perturbation theory

Khajooi, M. and Dehestani, M. Calculation of Intermolecular Interaction Energies using Symmetry-Adapted Perturbation theory. In: 11th Iranian Physical Chemistry Seminar-July 2008, July 2008, Ardabil, Iran.

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Abstract

Present day methods and computers have evolved to a stage where it is possible to obtain fairly accurate intermolecular potentials from ab initio electronic structure calculation. Basically there are two methods: the supermolecule method and symmetry adapted perturbation theory (SAPT). SAPT is designed to calculate the interaction energy of a dimer, a system of two arbitrary closed-shell monomers[1]. Each monomer can be an atom or a molecule. Although some recent SAPT applications are concerned with interactions between open-shell monomers, we restrict ourselves here to close-shell systems with using of SAPT2006 soft ware. Weak interaction between closed-shell atoms and molecules play an important role in a great variety of physical and chemical phenomena.

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