Optimization of Phenanthrene Structure and Vibrational Spectra Studies Based on Density Functional Theory
| Autor: | 李鱼 Li Yu, 李兴春 Li Xing-chun, 杜显元 Du Xian-yuan, 姜龙 Jiang Long, 邹乔 Zou Qiao |
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| Rok vydání: | 2012 |
| Předmět: |
education.field_of_study
Radiation Materials science Band gap Population Electronic structure Condensed Matter Physics Molecular physics Spectral line Electronic Optical and Magnetic Materials Molecular geometry Polarizability Physics::Atomic and Molecular Clusters Density functional theory Molecular orbital Physics::Chemical Physics education |
| Zdroj: | Chinese Journal of Luminescence. 33:1389-1397 |
| ISSN: | 1000-7032 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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