Electronic Structure and Physical Characteristics of Dioxin Under External Electric Field

作     者：Wenyi Yin Xiangyun Zhang Bumaliya Abulimiti Yuzhu Liu Yihui Yan Fengbin Zhou Feng Jin 

作者机构：Jiangsu Key Laboratory for Optoelectronic Detection of Atmosphere and OceanNanjing University of Information Science&TechnologyNanjing 210044P.R.China Jiangsu Collaborative Innovation Center on Atmospheric Environment and Equipment Technology(CICAEET)Nanjing210044P.R.China College of Physics and Electronic EngineeringXinjiang Normal UniversityUrumqi 830054P.R.China Advanced Technology CoreBaylor College of MedicineHoustonTX 77030USA 

出 版 物：《Computers, Materials & Continua》 (计算机、材料和连续体（英文）)

年 卷 期：2018年第55卷第4期

页      面：165-176页

核心收录：

学科分类：0808[工学-电气工程] 081704[工学-应用化学] 0809[工学-电子科学与技术（可授工学、理学学位）] 07[理学] 08[工学] 070303[理学-有机化学] 0831[工学-生物医学工程（可授工学、理学、医学学位）] 0817[工学-化学工程与技术] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0701[理学-数学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 0801[工学-力学（可授工学、理学学位）] 

基　　金：The project is supported by Natural Science Foundation of Xinjiang(No.2017D01B36) 

主　　题：Dioxin IR spectrum UV-vis spectrum electric field density functional theory excited states 

摘      要：Dioxin is a highly toxic and caustic substance,which widely existed in the atmosphere,soil and water with tiny *** pollution has become a major problem that concerns the survival of mankind,which must be strictly *** bond length,bond angle,energy,dipole moment,orbital energy level distribution of dioxin under the external field are investigated using DFT(density functional theory)on basis set level of B3LYP/6-31G(d,p).The results indicate that with the increase of the electric field,the length of one Carbon-Oxygen bond increases while another Carbon-Oxygen bond *** energy gradually decreases with the electric field,while the change of the dipole moment has an opposite *** the infrared spectra,the vibration frequency decreases with the electric field increasing and shows an obvious red ***,the ultraviolet-visible absorption spectra under different electric fields are analyzed with TD-DFT(time-dependent density functional theory)*** wavelength of the strongest absorption peak increases and occurs red shift with the increase of the electric *** the above results can provide reference for further research on the properties of dioxin under different external electric field.