By means of ab inito calculations of MP2/aug-cc-pVDZ and B3LYP/aug-cc-pVDZ methods, the optimized geometries of the (HF)n (n=1~10) are obtained. The (HF)n structure is approach to HF chainconfiguration in crystal, when number of the HF molecule is large.

• (HF)n体系是典型的氢键体系，本论文中在MP2和B3LYP水平上； 使用aug-cc-pVDZ基组对(HF)n (n=1~10)折线型体系的几何结构进行了优化； 得出的HF分子簇的几何参数趋近于晶体结构结果.