【摘 要】
：
用从头算方法HF/6-31G**和密度泛函方法B3LYP/6-31G**,对Si2Cl6分子的平衡几何构型进行优化,优化的结果与实验结果吻合得较好.并用上述两种不同的方法计算Si2Cl6分子的内旋转
【基金项目】
：
国家自然科学基金;高等学校博士学科点专项科研项目
论文部分内容阅读
用从头算方法HF/6-31G**和密度泛函方法B3LYP/6-31G**,对Si2Cl6分子的平衡几何构型进行优化,优化的结果与实验结果吻合得较好.并用上述两种不同的方法计算Si2Cl6分子的内旋转能垒,结果分别为8.786和6.694kJ/mol,其中DFT方法的计算结果与实验结果4.1841J/mol吻合得较好.对Si2Cl6分子的振动基频进行计算.用HF/6-31G**SQM力场所计算的频率理论值与实验值的平均误差为7.3cm-1,用B3LYP/6-31G**未标度的力场所计算的频率理论值与实验值的平均误差为6.Ocm-1.该密度泛函方法(B3LYP/6-31G**)的理论计算值比用HF/6-31G**标度后的SQM力场计算的频率与实验值(除Si-Si键扭转振动基频之外的11条振动基频)吻合得更好.并给出了Si-Si键扭转振动基频的预测值.
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