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.
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