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Table 1 Numerical simulations of the shift (eV) between the vertical excitation and the band maximum for a model with three vibrational modes, considering a shift between the ground and excited-state frequencies (given by ηι) and a displacement di (au) between the modes. All results with η1 = η3 = 1.0 and d2 = 10 au

From: On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

η2d1d3Shift/eV
1.03.03.0− 0.01
0.80.00.00.08
0.83.03.00.15
0.88.08.00.27
0.810.010.00.31
0.815.015.00.39