甲醛分子在外电场下的结构与电子光谱的研究任务书

 2021-08-20 12:08

1. 毕业设计(论文)主要目标:

首先采用密度泛函(DFT)方法在B3LYP/6-311 g(d,p)基组水平上,计算了不同外加电场(-0.016(a.u.)—0.016(a.u.))下甲醛分子基态稳定构型、分子键长、电荷分布、能级分布、能隙、红外光谱、拉曼光谱和分子的总能量。

其次,在此基础上利用TDDFT/B3LYP/6-311 g(d,p)方法研究了甲醛分子由基态跃迁到前25个激发态的激发能E、谐振强度f,吸收波长λ受外电场的影响。

最后,分析上述影响中的结果,为甲醛的研究做出理论贡献。

2. 毕业设计(论文)主要内容:

采用B3LYP/6-311 g(d,p)的方法,计算了甲醛分子的几何结构,分子占据轨道和空轨道的能级分布,不同振动模式下在不同外加电场的红外光谱强度和拉曼强度的变化规律,然后在同样基组的水平上采用TDDFT方法研究了同样强度的外电场对甲醛分子的UV-VIS吸收光谱,谐振强度,激发波长和激发能产生的影响。

具体做法如下:在沿C1-O2连线方向上的不同外场(-0.016—0.016(a.u.))下,采用B3LYP/6-311 g(d,p)方法,优化得到甲醛分子的稳定构型,讨论了外电场对甲醛分子的基态结构参数、电偶极矩、电荷分布、键长分布、HOMO能量、LUMO能量及6种之中的2种振动的振动频率、IR强度、拉曼强度;在此基础上利用TDDFT/B3LYP/6-311G (d,p)方法计算了甲醛分子的激发能,谐振强度,吸收波长随电场的变化情况及甲醛分子UV-VIS光谱,随外电场的增加,不同的吸收峰发生了不同程度的蓝移或者红移。

3. 主要参考文献

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