The Group Theory Analysis of Benzene Vibration Mode
LIN Jun1,2,MA Ruo-meng2,MA Lu-yao2,LIN Hong1,2
1. Division of Thermophysics and Process Measurement, National Institute of Metrology, Beijing 100029, China
2. Zhengzhou Institute of Metrology, Zhengzhou, Henan 450001, China
Abstract 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.
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2023, Vol. 44 
