A frequency-resolved cavity model (FRCM) for treating equilibrium and non-equilibrium solvation energies

Continuous medium theory for nonequilibrium solvation: I. How to correctly evaluate solvation free energy of nonequilibrium

“…This comparison gives a satisfactory explanation for the discrepancies between earlier theoretical predications and experimental observations reported in the literatures. 28,29,33,35 Applying appropriate approximation, we can reduce eqs. (61)-(64) to suit the well-known two-sphere electron transfer, as given in Appendix B.…”

“…42 Our theory gives a satisfactory explanation for why the conventional theoretical models overestimate the solvent reorganization energy by a factor of about 2. 28,29,33,35 …”

Comparison of Hydride, Hydrogen Atom, and Proton-Coupled Electron Transfer Reactions

“…The outer-sphere reorganization energy matrix elements are calculated with an electrostatic model such as the frequency-resolved cavity model (FRCM). [66,67] The inner-sphere reorganization energy due to the metal ± ligand modes may be calculated from a harmonic model based on the calculated or measured frequencies. The effects of the proton donor ± acceptor mode may be included by treating this mode quantum mechanically on the same level as the transferring proton.…”

An anti-quinoid structure in dual fluorescence of fluozazene molecule and solvent effect of intramolecular charge transfer

“…It is well-known that the polarizable continuum model (PCM) [43,[50][51][52][53][54] evaluating solvent effect is a powerful tool to treat the vertical absorption and emission spectra in solvents. After the establishment in early 1980s, PCM have become a standard approach to evaluating the equilibrium solvation energy for the arbitrary cavities.…”