POST HARTREE–FOCK AND DENSITY FUNCTIONAL THEORY STUDIES ON (BN)n=1–10 CLUSTERS

Abstract

Density functional theory and Møller–Plesset perturbation theory methods have been used to study the ring clusters of ( BN )n=1–10 employing 6-311++G** basis set. The binding energies have been corrected for the basis set superposition error (BSSE). Static polarizability of these ring clusters has been investigated. A simple expression for the size dependence of polarizability has been invoked, so that the same relation can be useful for predicting the polarizability of larger clusters. The topological properties were analyzed employing the Bader's atoms in molecules theory. A good correlation between the structural parameters and the properties of electron density is found. Localization and delocalization indices were also used for the analysis of molecular electronic structure by an electron pair perspective. The contribution of stereo electronic interactions to the molecular properties as a function of ring size is analyzed based on the natural bond orbital (NBO) analysis.