Table 1 Parameters of the simulated spectra in Fig. 3c–e

From: Evidence of exciton-libron coupling in chirally adsorbed single molecules

 

k0 (meV/(°)2)

k1 (meV/(°)2)

Δϕ0(°)

Teff (K)

A

γ (meV)

E00 (eV)

ZnPc+ 4 ML

1.64

1.84

0.603

62

0.5

0.64

1.5186

MgPc+ 4 ML

1.41

1.69

0.698

75

0.69

0.95

1.5147

H2Pc+ 3 ML (Q+y1)

1.57*

1.63*

0.001

50*

1*

0.91

1.3938

  1. Parameter values for H2Pc denoted by an asterisk (*) were fixed; k0 and k1 were taken from the TD-DFT simulations and A was set to unity. For fitting of the H2Pc spectrum minor component, three additional free parameters (not listed in the table) characterising the emission peak Qy2+ of the second tautomer were used: relative intensity I = 0.29, FWHM of dressing function γ2 = 0.31 meV and mutual energy separation of the tautomers ΔE00 = 1.17 meV.
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