运用杂化密度泛函(B3LYP)方法,对NpFn(n=3~6)的分子结构特性进行了系统地研究.优化得到了各分子的平衡几何构型,计算了分子的振动频率,并进行了态密度和自然键价轨道(NBO)分析.讨论了不同芯电子相对论有效原子芯势(RECP)对计算结果的影响,分析了NpFn分子的成键,发现随着与Np结合的F原子数目增加,Np原子的5f与F原子的2p轨道能逐渐接近,成键依次增强,键长呈现出收缩的趋势.目前的计算结果与可行的理论和实验符合较好. The molecular structure properties of NpFn (n = 3 ~ 6) were investigated systematically by hybrid density functional theory (B3LYP). The equilibrium geometry of each molecule was optimized and the vibrational frequencies of the molecules were calculated. State density and NBO analysis.The influence of different core electron relativistic effective atomic core potential (RECP) on the calculation results was discussed. The formation of NpFn molecules was analyzed and it was found that with the number of F atoms binding to Np , The 2p orbital of 5f and F atom of Np atom can be gradually approached, and the bond formation increases in turn, and the bond length shows a tendency of shrinkage. The current calculation results are in good agreement with feasible theory and experiment.