ИСТИНА

The absorption and emission spectra of Nile Red (NR) dye in various solvents are studied by DFT. The transition energies and oscillator strengths were calculated by TDDFT with the environment included through the polarizable continuum model (PCM). The vibronic structure and homogeneous broadening of the absorption and locally-excited emission bands is calculated by time-dependent formalism using both the Independent Mode Displaced Harmonic Oscillators (IMDHO) model implemented in the ORCA program and the originally developed program [1] interfaced to GAMESS. The results are compared with the experimental data and with the spectra calculated using explicit Franck–Condon factors. References [1] M.K. Kretov, I.M. Iskandarova, B.V. Potapkin, A.V. Scherbinin, A.M. Srivastava, N.F. Stepanov, J. Lumin. 132, 2143 (2012).