Abstract
The laser-induced fluorescence excitation and dispersed fluorescence spectra for S 1 ↔ S 0 transitions of p-fluorophenol have been measured in a supersonic free jet expansion. Assignments of the vibronic bands of the spectra have been suggested with the aid of the normal mode frequencies predicted by quantum chemistry calculations at DFT/B3LYP/6-311++G(d,p) and CASSCF/6-311G(d,p) levels of theory. Our study reveals that the modes in the excited state are extensively mixed, and the mixing involves the torsion of the phenolic –OH group.
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