Abstract
Based on the density functional theory and its time-dependent extension, the properties of the ground and the first excited states of phenanthrene were calculated. In harmonic and anharmonic approximations, the well-resolved absorption and emission spectra of phenanthrene were simulated using the Franck–Condon approximation combined with the Herzberg–Teller and Duschinsky effects, and the results reproduced the experimental spectra very well. The mirror symmetry breakdown between absorption and emission spectra is induced mainly from the Herzberg–Teller effect and Duschinsky mode mixing. Moreover, most of the vibrational modes were tentatively assigned and compared with the experiment.
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