A time-dependent density functional study of vibrationally resolved excitation, emission, and ionization spectra of the S1 state of phenol

Franck–Condon simulations of excitation, dispersed emission and ionization spectra, using geometries and force fields obtained with Time Dependent Density Functional Theory, are reported for the lowest excited singlet state of phenol. The quality of the simulations is much higher than that previously obtained with ab initio complete active space self-consistent field (CAS-SCF) calculations, demonstrating the large predictive power of these calculations and their usefulness for the interpretation of experimental, vibrationally resolved spectra. Specifically, the shortening of the C–O bond length in the excited state and the activity of the 6a mode, both missing in the CAS-SCF results, are modeled accurately.