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《Chinese Journal of Luminescence》 2012-12
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Optimization of Phenanthrene Structure and Vibrational Spectra Studies Based on Density Functional Theory

ZOU Qiao1,2,JIANG Long1,2,DU Xian-yuan3,LI Xing-chun3,LI Yu1,2(1.Resources and Environmental Research Academy,North China Electric Power University,Beijing 102206,China; 2.MOE Key Laboratory of Regional Energy Systems Optimization,North China Electric Power University,Beijing 102206,China; 3.CNPC Research Institute of Safety & Environment Technology,Beijing 102206,China)  
The optimum molecular geometry of phenanthrene(PHE) was calculated by the B3LYP method of density functional theory(DFT) using 6-311++G(d,p) basis sets,and data source of vibration frequency,polarizability,and thermo-dynamical parameters were set up.By contrast with the experimental spectra,the vibrational assignment of PHE was discussed.In addition,part of significant parameters such as HOMO-LUMO energy gap,molecular electrostatic potentials and atomic charge were calculated based on the frontier molecular orbital,molecular electrostatic potentials and Mulliken population analyses.This study provides a theoretical support for the spectral detection technology,especially for the analysis of the electronic structure and spectra of PAHs.
【Fund】: 国家“十一五”科技支撑计划(2008BAC43B01)资助项目
【CateGory Index】: X830.2
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