Summary of parametersa used in the calculations of optical spectra.
| E 0(sh) | E 0(h,zz) | ΔEinh | Δθ(h,sh) | Δθ(zz) | s 3 | f exc(sh) | τ anni-2exc | τ M→g |
|---|---|---|---|---|---|---|---|---|
| 681 nm | 708 nm | 1700 cm−1 | 20° | 120° | 0.15 | 2.4 | 30 fs | 140 ps |
E 0(sh), E0(h), E0(zz): site energies for chromophores in squeezed helix (sh), original helix (h), and zigzag random coil (zz), respectively; ΔEinh: FWHM of Gaussian distribution function used for the description of static disorder in site energies; Δθ: FWHM of Gaussian distribution function used to describe static disorder of the torsional angles between neighboring chromophores in the helices (h, sh) and the zigzag random coil (zz); s3: Huang–Rhys factor of the high-energy contribution to the spectral density (eqn (79)); fexc(sh): enhancement factor of excitonic couplings in the squeezed helix; τanni-2exc: implicit dephasing time constant (eqn (73)) used in the ESA lineshape function; τM→g: time constant for transition between Mth exciton state and electronic ground state.