Fig. 2.

Absorption spectra simulated via the three-state vibronic approach. a Absorption spectra simulated via the three-state vibronic approach for the ${\overrightarrow{\mathbf{R}}}_{\mathrm{ET}}∕∕{\overrightarrow{\mathbf{\mu }}}_{\mathrm{l}}$ configuration in the case where $\mathrm{\Delta }{E}_{\mathrm{LE}-{\mathrm{D}}^{+}{\mathrm{A}}^{-}}=1.1\mathrm{eV}$ (8871 cm⁻¹); the photon polarization is taken parallel to the X axis (γ = 0°), see Supplementary Fig. 6. E is the photon energy; v, the wavenumber. The regions filled in gray and orange correspond to the D⁺A⁻ and LE absorption bands, respectively, in the absence of any D⁺A⁻-LE coupling $\left(t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-\mathrm{LE}}=0{\mathrm{cm}}^{-1}\right)$. The solid and dashed lines correspond to the simulated absorption spectra in the cases where θ = 0° and 180° (see Supplementary Fig. 6), respectively. b Decomposition into multiple Gaussian functions of the whole CT absorption band simulated via the three-state vibronic approach in the case where $\mathrm{\Delta }{E}_{\mathrm{LE}-{\mathrm{D}}^{+}{\mathrm{A}}^{-}}=1.1\mathrm{eV}$ (8871 cm⁻¹), $t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-\mathrm{G}}=30{\mathrm{cm}}^{-1}$, and $t_{{\mathrm{D}}^{+}{\mathrm{A}}^{-}-\mathrm{LE}}=300{\mathrm{cm}}^{-1}$. c Absorption spectra simulated via the three-state vibronic approach for the ${\overrightarrow{\mathbf{R}}}_{\mathrm{ET}}\perp {\overrightarrow{\mathbf{\mu }}}_{\mathrm{l}}$ configuration in the case where $\mathrm{\Delta }{E}_{\mathrm{LE}-{\mathrm{D}}^{+}{\mathrm{A}}^{-}}=1.1\mathrm{eV}$ (8871 cm⁻¹); the solid and dashed lines correspond to the simulated absorption spectra in the cases where $\overrightarrow{\mathbf{e}}\perp {\overrightarrow{\mathbf{\mu }}}_{\mathrm{l}}$ and $\overrightarrow{\mathbf{e}}∕∕{\overrightarrow{\mathbf{\mu }}}_{\mathrm{l}}$ (see Supplementary Fig. 6), respectively