1. College of Physics and Electrical Information, Langfang Normal University, Langfang 065000, China
2. College of Precision Instrument and Optoelectronics Engineering, Tianjin University, Tianjin 300072, China
3. College of Mathematics and Information, Langfang Normal University, Langfang 065000, China
4. College of Physics, Guizhou University, Guiyang 550025, China
Abstract：Para-xylene(PX) is an important raw material in chemical industry. In order to study the change of ultraviolet-visible(UV-Vis) spectra of PX under external electrical field, the density functional theory (DFT) has been employed to calculate geometrical parameters of the ground state of PX molecule under different external electric fields ( from 0 to 0.025 a.u.) in this paper. On this basis, the UV-Vis absorption spectra of PX molecule were calculated by employing the time-dependent density functional theory (TDDFT). At last, by employing the TDDFT in the same fundamental group, we studied wavelength and the molar absorption coefficient of the first twenty-six excited states of PX molecule under different external electric fields. The results show that the most absorption of UV-Vis absorption spectra appears in the E1 belt of benzene electronic transition from π to π*; the ultraviolet absorption peaks of excited states of PX are proved to appear observably red shift and the molar absorption coefficient sharply decreases with the increase of the field intensity.
Key words：Para-xylene; External electric field; Ultraviolet-visible spectra; Density functional theory
张 倩，杜建宾，冯志芳，张亚如，唐延林. 基于密度泛函理论的对二甲苯分子电子光谱的外场效应研究[J]. 光谱学与光谱分析, 2019, 39(08): 2337-2340.
ZHANG Qian, DU Jian-bin, FENG Zhi-fang, ZHANG Ya-ru, TANG Yan-lin. Investigation of External Electric Field Effect on Ultraviolet-Visible Spectra of Para-Xylene Molecule by Density Functional Theory. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2019, 39(08): 2337-2340.
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