路易氏气的密度泛函理论研究

Study on Characters of Lewisite by Density Functional Theory

采用密度泛函理论的方法在B3LYP/6-31G(d)水平上对路易氏气进行了研究,计算得到了路易氏气的稳定分子构型及其红外振动光谱,研究发现,根据分子振动类型的不同可将红外光谱划分为三个区域,其中在(0～450)cm^(-1)区域对应的分子的振动类型主要为面外弯曲振动;在(450～1333)cm^(-1)范围内谱峰所对应的分子振动模式主要是面内弯曲振动,在(1 333～4 000)cm^(-1)分子的振动类型主要是伸缩振动。此外,且光谱中出现了无红外活性的现象。

In this paper, the lewisite was studied at the 6-31 G（d） basis set level, using the B3 LYP method of density functional theory. Through calculation, the stable structure and its infra-red spectrum were gained. The results showed that the infrared vibration spectrum included three regions on the base of molecular vibration type. The vibration type was bending vibration out of the plane in the region of（0～450）cm（-1）. In the region of（450～1 333）cm（-1）, the vibration type was main in-plane bending vibration, and the stretching vibration mode was the main vibration type in the region of（1333～4 000）cm（-1）. Besides, there was non-infrared activity in the infra-red spectrum.