Study on Structure and Infrared Spectra of Para-Xylene in the External Electric Field by Density Functional Theory
DU Jian-bin1, 2*, ZHANG Qian1, LI Qi-feng2, TANG Yan-lin3
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 Physics, Guizhou University, Guiyang 550025, China
Abstract：Para-xylene(PX)is an important chemical raw materials. In order to study the influence of external electrical field on molecular structure and infrared spectra of PX, the method B3LYP of the density functional theory at 6-311++G(d, p) level has been used to calculate geometrical parameters and infrared(IR) spectra under different external electric fields ( from 0 to 0.030 a. u.) in this article. The results show that the most strongest absorption of IR spectra of PX is produced by C11-H14 and C15-H17 stretching vibration; the molecular geometry parameters is strongly dependent on the external field intensity; the significant negative (“red”) and positive (“blue”) frequency shifts, the redistribution of molar absorption coefficient are observed, i. e., vibrational Stark effect(VSE) is obvious.
Key words：Para-xylene; Infrared spectra; Density functional theory; External electric field
杜建宾，张 倩，李奇峰，唐延林. Para-Xylene分子结构和光谱的外场效应研究[J]. 光谱学与光谱分析, 2018, 38(12): 3659-3662.
DU Jian-bin, ZHANG Qian, LI Qi-feng, TANG Yan-lin. Study on Structure and Infrared Spectra of Para-Xylene in the External Electric Field by Density Functional Theory. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(12): 3659-3662.
