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Cite this article as: Xiang Qianjin,Yin Wenyi,MAO Rui,Liu Yuzhu,ZHANG Cheng-Yuanzhe,ABULIMITI Bumaliya. Study on structure and dissociation properties of m-xylene under external electrical fields [J]. J. At. Mol. Phys.(原子与分子物理学报), 2020, 37: 16 (in Chinese)
Study on structure and dissociation properties of m-xylene under external electrical fields
Hits 137  Download times 29  Received:January 25, 2019  Revised:February 17, 2019
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Key Words   m-xylene  DFT  Degradation  External electric fields  
Author NameAffiliationE-mail
Xiang Qianjin 南京信息工程大学江苏省大气海洋光电探测重点实验室 20171388086@nuist.edu.cn 
Yin Wenyi 南京信息工程大学江苏省大气海洋光电探测重点实验室 20171209425@nuist.edu.cn 
MAO Rui 常州工学院数理与化工学院 maor@czu.cn 
Liu Yuzhu Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and Ocean, Nanjing University of Information Science & Technology yuzhu.liu@gmail.com 
ZHANG Cheng-Yuanzhe 南京信息工程大学江苏省大气海洋光电探测重点实验室 201813880018@nuist.edu.cn 
ABULIMITI Bumaliya 新疆师范大学物理与电子工程学院 maryam917@xjnu.edu.cn 
Abstract
    M-xylene is the key ingredient of volatile organic compounds (VOCs), so it is necessary to study the properties of m-xylene under external electrical fields. In this paper, the density functional theory at the B3LYP/ 6-311G++ level is employed to study the total energies, bond lengths, dipole moments, frontier orbital energies, infrared spectrum and dissociation potential energy surfaces of m-xylene under different external electrical fields. The obtained results show that, with gradually increasing the external field(-0.025 a.u. ~ 0.025 a.u.) along the ligature of two carbon atoms of the two methyl groups, the total energies and energy gap of m-xylene increase initially and then decrease, while the dipole moment decreases initially and then increases. In the study, we also found that the variations of diverse bond lengths and infrared vibration under different external electric fields are different. Further studies show that with increasing the external electric field (0 ~ 0.047 a.u.) along the ligature of two carbon atoms of the two methyl groups, the dissociation potential energy surface along C-C bond that is between benzene ring and methyl in the direction of the increase of the electric field becomes unbound with disappearing of potential barrier. The results can provide an important reference for the degradation of m-xylene via the external electric field.

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