中文摘要：

使用从头算的 HF 方法，采用6-31G（d）基组，优化了 S 与 R 型α-丙氨酸分子的分子几何，计算了优化构型下的电子结构。依据优化后的构型，对α-丙氨酸分子对映体进行了手性转变可能路径的分析。首先，在HF/6-31G（d）水平下进行了手性转变过程的过渡态探索与中间体的几何构型优化，找到了手性转变的可能路径，并得到了反应能垒；而后，又在 HF/6-31G（d）水平下对过渡态进行了 IRC 计算，验证了过渡态的可靠性。

英文摘要：

By using the HF method based on ab initio,using 6-31G（ d）basis set,the molecular geometry possible configuration of S type and R type α alanine molecules was optimized. The electronic structure of the optimized geometries was calculated. According to the optimized configuration,the possible path of chiral transformation was analyzed for α-alanine molecular enantiomers. First,in the HF/ 6-31G（d）level,the transition state of chiral transition process was explored and the geometries of inter mediates were optimized. The possible path of chiral transition was found. And the energy barrier of the reaction was obtained. Then,in the HF/ 6-31G （d）level,the transition state was calculated using IRC. The reliability of the transition state was verified.