Estimation of Excited-State Geometries of Benzene and Fluorobenzene through Vibronic Analyses of Absorption Spectra
Muhammet E. Köse
Abstract
state of fluorobenzene as well. Commonly employed density functional theory (DFT) and time-dependent DFT methods have been used to calculate the ground- and excited-state geometries of both compounds, respectively. The comparison of geometrical parameters and vibrational frequencies at the relevant states shows that frequently used hybrid functionals perform quite well in the ground state, whereas their performances drop considerably while predicting the excited-state properties. Among the hybrid functionals studied, TD-B3LYP with 6-31+G(d) basis set can be chosen to calculate the excited-state properties of molecules, albeit with much less anticipation of accuracy from the performance that B3LYP usually shows at the ground state.