Vibrational spectra calculation of triphenylene: comparison of DFT and MP2 methods
نویسندگان
چکیده
The infrared (IR) and Raman spectra of triphenylene with intensities were calculated using both density functional theory (DFT, B3LYP method) and Moller-Plesset perturbation method of second order (MP2) with ccpVDZ basis set. Spectra were compared with experimentally measured; the agreement between the observed and calculated spectra is good in case of IR spectroscopy, MP2 simulated spectra were found have less vibrational band deviation from the real spectrum. In case of Raman spectroscopy, both methods gave good band position evaluation, however intensities are hardly correlated with experimental spectrum.
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