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

A wide variety of geometrical structures of NLi₆ molecule were studied using HF ab initio and BLYP-DFT techniques. Three stationary configurations which take D_4h, D_3d and D_2d 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 D_3d configuration, which is different from those of CLi₆ and OLi₆. The D_3d isomer of NLi₆ is 3.43 and 28.45 kcal/mol lower in energy than the D_4h and D_2d ones in the DFT calculation, respectively. All calculations were performed with 6-31G* polarized split-valence basis set.