中文摘要：

基于密度泛函理论（Density functional theory,DFT）B3LYP/6-311＋G（d,p）及二级微扰理论（Second-order Mller-Plesset,MP2）MP2/6-311＋G（d,p）对4-羟基苯甲酰肼分子进行了构型优化,得到了该分子的稳定几何构型,在此基础上对其频率进行了计算和指认,与4-羟基苯甲酰肼的实验谱图比较分析发现,真空分子的羟基、胺基及CH的特征振动频率与实验值相差较大。因此在单晶数据的基础上,增加一个氨气分子,模拟相邻分子对该分子的影响,MP2的计算结果表明,羟基的振动频率与实验值吻合很好,说明相邻分子之间的相互作用不能忽略以及MP2理论在解释该类分子的振动光谱方面具有较高的可靠性。

英文摘要：

The geometry of 4-hydroxybenzhydrazide was optimized using DFT/B3LYP and MP2 with 6-311＋G（d,p） basis set,the vibration frequency was calculated based on the stable structure at the same level,the normal modes were analyzed and the vibration frequencies were assigned.Compared with the experimental spectrum,it was found that the vibrational frequencies of hydroxyl,amino and C—H have significant differences between the experimental and the computational values.In order to explain the differences,a compound was obtained,in which a 4-hydroxybenzhydrazide molecule was substituted with ammonia molecule,to simulate the effect from neighbor molecules employing MP2.The results of calculation are in agreement with the experiment,which indicates that the interaction between molecules can not be ignored and MP2 is reliable on the investigating the vibration spectrum of the title compound.