维埃克斯的密度泛函理论研究

Study on Characters of Vee Akers by Density Functional Theory

摘要: 本文利用b3lyp/6-31G(d))的方法对维埃克斯分子的结构特点和红外光谱的分布规律进行了研究。研究发现根据分子振动类型的不同，维埃克斯的红外振动光谱主要分布在四个区域其中在(0~500) cm^-1区域，振动类型以各基团的整体转动或摆动为主，在(500~1200) cm^-1区域，分子的振动类型主要是面内弯曲振动，在(1200~2500) cm^-1区域，分子的振动类型主要为各原子的面外弯曲振动，在(2500~4000) cm^-1区域，分子的振动类型主要为各原子的伸缩振动。此外，在两者的红外光谱中均存在无红外活性和简并的现象。

Abstract: In this paper, B3LYP/6-31G(d) method was used to study the structure and infrared spectrum distribution of Vickers. It is found that according to the different types of molecular vibration, the infrared vibration spectrum of Vickers is mainly distributed in four regions. In the (0 - 500) cm^-1 region, the vibration type of molecules is mainly integral rotation and swing. In the (500 - 1200) cm^-1 region, the vibration type of molecules is mainly in-plane bending vibration. In the (1200 - 2500) cm^-1 region, the molecular vibration type is mainly the out-of-plane bending vibration of each atom. The main type of molecular vibration is the stretching vibration of atoms in the region of (1200 - 2500) cm^-1. In addition, there are no infrared activity and degeneracy in their infrared spectra.