An energy correlation diagram depicting the DFT-predicted spectral shifts and spectral splitting of vibrational frequencies of selected normal modes of benzoic acid in the dimers and , respectively. The vertical scale denotes the frequencies in wave-number unit. The symmetry designations of the components of the homodimer are also indicated.
Comparison between the (a) dispersed fluorescence spectrum measured following the excitation of the band and (b) infrared ion-dip spectrum (in stick-spectral format) of benzoic acid homodimer . The latter has been reproduced here from Ref. 10. The trace (c) is the dispersed fluorescence spectrum measured following the excitation of the band of the mixed dimer .
Description of the DFT-predicted three normal vibrational modes of . The descriptions of the other modes are shown in Ref. 26.
Frequencies and assignments of the vibronic bands in the resolved fluorescence spectrum of the mixed dimer measured following the excitation of the origin band. DFT-predicted harmonic vibrational frequencies corresponding to the observed bands are presented for comparison. (IP, in-plane; OOP, out-of-plane).
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