A molecular dynamics study on the liquid SbCl5 and SbF5 using force fields derived from quantum chemical calculations

作者：Morsali Ali^*; Ghorbani Maryam; Beyramabadi S Ali; Bozorgmehr Mohammad Reza; Heravi Mohammad Momen

来源：Physics and Chemistry of Liquids, 2013, 51(6): 695-703.

DOI：10.1080/00319104.2013.782495

• antimony pentachloride
• antimony pentafluoride
• molecular dynamics
• force field
• density functional theory

The simple six-site intermolecular potential functions have been derived to reproduce the results from density functional theory calculations of the interaction energy for rigid SbF5 and SbCl5. These adjusted intermolecular potential parameters (force field parameters) were used in the molecular dynamics (MD) simulations of the liquids SbF5 and SbCl5 to obtain density, internal energy, enthalpy and radial distribution RDF) using Lennard-Jones potential at 1 atm. There is a good agreement between the values of density, heat capacity and RDF obtained from MD and those of experimental.

• 出版日期2013-11-1