Ab Initio Calculation Study of Molecular Structures and Nonlinear Optical Susceptibility of NLi_n

In this paper, the structures or NLin were first predicated, the stability, binding energies and nonlinear optical susceptibilities had been calculated using ah initio method. the calculated results indicated that when the number of Li increase, the trends of binding energies decrease and the interactions of Li-Li increase, it is the interactions of Li-Li form that more stable NLi₆ structure of lithium chemistry.