Intermolecular Potential Energy Surface for CS2 –CS2

Intermolecular interactions have central role in predicting of the thermodynamic and transport properties of gases, liquids and solids. Molecular dynamic simulation is an important method is used to predict the structural information as well as thermodynamic and transport properties of condensed matters. The accuracy of the obtained results by Molecular dynamic simulation depends on the reliability and precision of the employed intermolecular interaction potential. To the best of our knowledge, there is no report on the ab initio calculation of the intermolecular potential enrgy surface of CS2 –CS2 system considering electron correlations in the literature. Therefore, an intermolecular potential energy surface for CS2 –CS2 system was calculated based on the ab initio calculations for the first time.