Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations

Egor Vladimirov, Anela Ivanova, Notker Rösch
2008 Journal of Chemical Physics  
Table AM1 . Potential energy gaps of ion-pair (IP) and neutral-pair (NP) trajectories forming solvent reorganization energy values for models (TIP3P) and (POL3). Solvent reorganization energies CR s λ and CS s λ were calculated as σ 2 /2k B T where σ is the standard deviation of the corresponding potential energy gap. Energies in eV, distances in Å. (TIP3P) (POL3) IP NP IP NP R DA CR V − Δ CR s λ CS V Δ CS s λ CR V − Δ CR s λ CS V Δ CS s λ 5 3.
doi:10.1063/1.3013456 pmid:19026074 fatcat:dtjo6s3gafhnphwe2nafp6sy2y