Abstract

NAJAFPOUR, Jamshid; AGHAIE, Mehran  and  ZONOUZI, Forouzan. Intermolecular Lennard-Jones (22-11) Potential Energy Surface in Dimer of N₈ Cubane Cluster. J. Mex. Chem. Soc [online]. 2015, vol.59, n.2, pp.75-82. ISSN 1870-249X.

We have calculated the intermolecular potential energy surface (IPES) of the dimer of cubic N₈ cluster using ab initio and the density functional theory (DFT) calculations. The ab initio (HF/3-21G(d)) and DFT (B3LYP/6-31G(d) and aug-cc-pVDZ) calculations were performed for two relative orientations of N₈-N₈ system as a function of separation distance between the centers of cubic N₈ clusters. In this research, the IPES, U(r), of the N₈-N₈ system is studied, where the edge of N₈ approaches to face or edge of the other considered N₈. Then, the Lennard-Jones (12-6) and (22-11) adjustable parameters are fitted to the computed interaction energies for edge-face and edge-edge orientations. In this research for the first time, the IPESs proportionated to the Lennard-Jones (22-11) potential are derived that are compatible with the computed IPES curves. Assuming a set of Lennard-Jones parameters, the second virial coefficients are obtained for the N₈-N₈ complex at a temperature range of 298 to 1000 K. Both the corrected and uncorrected basis set superposition error (BSSE) results are presented confirming the significance of including BSSE corrections.

Keywords : Nitrogen cluster; IPES; Lennard-Jones (22-11) potential; second virial coefficient; BSSE; ab initio; DFT.

        · abstract in Spanish     · text in English     · English ( pdf )