Ab initio and density function theory studies on NLi6 molecule: compared with CLi6 and OLi6 species

Abstract

A wide variety of geometrical structures of NLi6 molecule were studied using HF ab initio and BLYP-DFT techniques. Three stationary configurations which take D4h, D3d and D2d configurations were obtained. Their equilibrium geometries and fundamental frequencies were calculated at HF and BLYP-DFT levels. Among the three stable states, the global minimum prefers D3d configuration, which is different from those of CLi6 and OLi6. The D3d isomer of NLi6 is 3.43 and 28.45kcal/mol lower in energy than the D4h and D2d ones in the DFT calculation, respectively. All calculations were performed with 6-31G* polarized split-valence basis set.