Improving the simulation of vibrationally resolved electronic spectra of phenanthrene: A computational Investigation

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. (C) 2015 Elsevier B.V. All rights reserved.