Abstract
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.
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