Ion expansion Pekar factor electron-proton coupling strength in Cukier theorydx.doi.org/10.1021/cr4006654 | Chem. Rev. 2014, 114,

Ion expansion Pekar factor electron-proton coupling strength in Cukier theorydx.doi.org/10.1021/cr4006654 | Chem. Rev. 2014, 114, 3381-Chemical Testimonials donor, electron donor, proton donor electric displacement corresponding towards the 587850-67-7 supplier equilibrium inertial polarization within the J (= I or F) electronic state DJ D deuterium DKL Dogonadze-Kuznetsov-Levich 12 diabatic energy distinction within the model of Figure 24 Epotential power distinction replacing Gin gas-phase reactions Eel gas-phase electronic structure contribution to the reaction free of charge energy E (G) activation (free of charge) energy ES reaction no cost energy, or “asymmetry”, along the S coordinate (section 10) EX reaction absolutely free power, or “asymmetry”, along the X coordinate (section ten) F proton PES slope difference at Rt within the Georgievskii and 217645-70-0 Biological Activity Stuchebrukhov model G(GR reaction free of charge energy (inside the prevailing medium at mean D-A distance R) Gsolv solvation contribution for the reaction cost-free energy H splitting in between the H levels in reactants and merchandise (section 10) Re proton coordinate range exactly where the electron transition can happen with appreciable probability in the Georgievskii and Stuchebrukhov model U difference involving the PFES minima for the oxidized and lowered SC in bulk remedy (section 12.five) d distance involving the electron D as well as a centers inside the Cukier ellipsoidal model d(ep) and G(ep) nonadiabatic coupling matrices defined by way of eq 12.21 dkn nonadiabatic coupling vector involving the k and n electronic functions dmp four,7-dimethyl-1,10-phenanthroline kn Kronecker (Dirac) Rn width parameter from the nth proton vibrational wave function p n X (S) fluctuation with the X (S) coordinate X (S) coordinate shift between the free of charge energy minima along X (S) Ea activation power (see section 9) Ef formation energy with the reactive complex within the Marcus model working with BEBO Eik (Efn) power eigenvalue linked with the vibrational function X (X) k n En(R,Q) electronic power for the nth electronic (basis) state En(R) typical of En(R,Q) more than state |n Ep(Q) typical of En(R,Q) over state |p n n total energy ET electron transfer EPT electron-proton transfer (concerted PCET) ET/PT (PT/ET) coupled, sequential ET and PT, with ET preceding (following) PT ET-PT ET/PT, PT/ET, or EPT e absolute worth with the electron charge dielectric constantReviewD, De, Dpa s J or p J M f f12 fJfJf Gkn Gsolv(R) J G g1 , g2 gj GROUP H or Htot H or Hel H0 HHcont Hmol Hep (Hep) Hg Hgp Hp HAT H2bim HOH 1 or I index 2 or F index i (f) indexintrinsic asymmetry parameter (section six.1) static dielectric continual optical dielectric constant vibrational power on the th proton state within the J (= I or F) electronic state metal Fermi level Faraday continuous dimensionless magnitude in the successful displacement of X (when X is in angstroms) (utilized in section 5.3) dimensionless issue in Marcus crossrelation, defined by eq 6.6 or six.10 fraction of electron charge situated at r in the J (= I or F) electronic state in Cukier’s remedy in the reorganization and solvation no cost energies fraction of proton charge positioned at r within the J (= I or F) electronic state in Cukier’s treatment with the reorganization and solvation cost-free energies Fermi-Dirac distribution (section 12.5) nuclear kinetic nonadiabatic coupling defined by eq five.31 equilibrium solvation absolutely free energy contribution towards the efficient potential for proton motion inside the J (= I or F) electronic state no cost energy actual functions introduced in eq 6.19 and normalized in order that g(1/2) = 1 coupling of the jth solv.