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.
![]() |
Text
24.pdf Download (119kB) |
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.
Item Type: | Conference or Workshop Item (Paper) |
---|---|
Persian Title: | Calculation of Intermolecular Interaction Energies using Symmetry-Adapted Perturbation theory |
Persian Abstract: | - |
Subjects: | Divisions > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008 Conferences > 11th Iranian Physical Chemistry Seminar- July 2008 |
Divisions: | Conferences > 11th Iranian Physical Chemistry Seminar- July 2008 Subjects > Conferences > 11th Iranian Physical Chemistry Seminar- July 2008 |
Date Deposited: | 17 Jun 2019 04:08 |
Last Modified: | 17 Jun 2019 04:08 |
URI: | http://repository.uma.ac.ir/id/eprint/6769 |
Actions (login required)
![]() |
View Item |