基于群论方法的苯分子振动模式研究

苯(C₆H₆)作为大气和室内环境中的主要污染物,具有强烈致癌性,是大气环境主要监测的内容之一。基于群论方法分析建立一种苯分子的泛频跃迁谱线计算方法,利用苯分子简正振动模式与光谱活性,获得30个振动模式的振动频率及其不可约表示。基于D₆点群乘法规则,给出苯分子泛频跃迁的振动模式、光谱活性与谱线位置,为后续精确测量近红外区域苯分子未知谱线跃迁提供了数据与理论支撑。

The Group Theory Analysis of Benzene Vibration Mode

Benzene (C6H6) is the main pollutant in the atmospheric and indoor environment, which can induce human leukemia, and it is one of the important monitoring substances for environmental protection emissions. Based on the group theory, a method for calculating the overtones spectra of benzene by analyzing normal vibration modes and spectral activity was established. The vibration frequencies of 30 vibration modes and their irreducible expressions were obtained by Gaussian software. Based on the symmetry species of combinations for D6, the vibration mode, spectral activity and spectral line position of the overtones frequency transition of benzene molecules were given, which provided a certain reference range and theoretical support for the subsequent accurate measurement of unknown spectral transition frequency of benzene molecules.