【摘要】 本文采用密度泛函方法B3LYP/6-311+G**计算了对巯基苯胺分子(PATP)的平衡结构和振动拉曼光谱。结果表明该分子有两个稳定构象,反式构象能更低。利用振动模分析所得的势能分布我们对该分子振动基频进行了归属,并计算了低能构象的标度振动频率,其结果与实验值相吻合。更多还原

【Abstract】 We calculated the stable conformations and Raman spectra of p-aminothiophenol at the B3LYP/6-311+G level.It is found that the trans conformer is more stable than the gauche one.The normal mode analysis is used to assign the vibrational modes and to calculate the scaled vibrational frequencies.The scaled vibrational frequencies of PATP are in good agreement with experimental frequencies.更多还原