Fig. 3. SOMO (blue – positive values, yellow – negative values) and the dominant virtual spin–orbital in the first excited state (light blue – positive values, green – negative values) for a typical (a) 2OH-cavity structure and (b) 4OH-cavity structure (shallow-trap ground state). Isovalue – 0.02 a.u. (c) Simulated and experimental electronic spectra of the solvated electron in methanol, including 20 excited states. The black solid line is an absorption spectrum of emet− at thermal equilibrium,21 and the black broken line is of an early transient species observed in photoionization of liquid methanol.61.
