مطالعه دینامیک مولکولی SbF5 مایع با استفاده از میدان نیروی حاصل از مکـانیک کوانتمی

A simple six-site intermolecular potential function has been derived to reproduce the results from high-level DFT calculations of the gas-phase interaction energy for Antimony penta fluoride (SbF5). SbF5 is the important inorganic liquid in dustry and chemistry for making another compounds and it is very riskly to work with it in laboratory , we try to calculate it,s property with Molecular Dynamic simulation. We have used an approach to fit the intermolecular potential to reproduce the results from high-level DFT calculations of SbF5 dimers in the gas phase. All calculations were performed with the B3LYP hybrid density functional level using the Gaussian 03 program. Geometry of SbF5 was optimized at 6-31g(d,p) basis sets for F atoms and LANL2DZ for Sb atom. Consider a molecule as a collection of atoms held together by elastic forces. Now the forces can be written in terms of potential energy functions of various structural features such as bond lengths, bond angle, non bonded interactions etc. The force field is the combination of these potential energy terms. In this work several different configurations for the SbF5 dimer have been considered. Using the Lennard-Jones potential a simple intermolecular potential function has been derived which can be used in molecular dynamics.