Ion expansion Pekar factor electron-proton coupling strength in Cukier theorydx.doi.org/10.1021/cr4006654 | Chem. Rev. 2014, 114, 3381-Chemical Reviews donor, electron donor, proton donor electric displacement corresponding to the equilibrium inertial polarization 90417-38-2 Biological Activity within the J (= I or F) electronic state DJ D deuterium DKL Dogonadze-Kuznetsov-Levich 12 diabatic power distinction within the model of Figure 24 Epotential power difference replacing Gin gas-phase reactions Eel gas-phase electronic structure contribution towards the reaction no cost energy E (G) activation (free of charge) power ES reaction no cost energy, or “asymmetry”, along the S coordinate (section ten) EX reaction absolutely free energy, or “asymmetry”, along the X coordinate (section ten) F proton PES slope distinction at Rt in the Georgievskii and Stuchebrukhov model G(GR reaction absolutely free energy (inside the prevailing medium at imply D-A distance R) Gsolv solvation contribution towards the reaction no cost energy H splitting between the H levels in reactants and goods (section 10) Re proton coordinate variety where the electron transition can take place with appreciable probability within the Georgievskii and Stuchebrukhov model U difference amongst the PFES minima for the oxidized and lowered SC in bulk answer (section 12.five) d distance among the electron D plus a centers in the Cukier ellipsoidal model d(ep) and G(ep) nonadiabatic coupling matrices defined by means 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 on the nth proton vibrational wave function p n X (S) fluctuation from the X (S) coordinate X (S) coordinate shift amongst the absolutely free power minima along X (S) Ea activation power (see section 9) Ef formation energy in the reactive complex within the Marcus model employing BEBO Eik (Efn) power eigenvalue associated with the vibrational function X (X) k n En(R,Q) electronic power for the nth electronic (basis) state En(R) average of En(R,Q) over state |n Ep(Q) average 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 value 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 Didesmethylrocaglamide Epigenetics continuous optical dielectric constant vibrational energy with the th proton state in the J (= I or F) electronic state metal Fermi level Faraday continuous dimensionless magnitude on the powerful displacement of X (when X is in angstroms) (utilized in section five.3) dimensionless factor in Marcus crossrelation, defined by eq six.six or six.10 fraction of electron charge positioned at r within the J (= I or F) electronic state in Cukier’s remedy from the reorganization and solvation absolutely free energies fraction of proton charge located at r within the J (= I or F) electronic state in Cukier’s therapy with the reorganization and solvation free of charge energies Fermi-Dirac distribution (section 12.five) nuclear kinetic nonadiabatic coupling defined by eq five.31 equilibrium solvation absolutely free power contribution for the helpful potential for proton motion within the J (= I or F) electronic state absolutely free power true functions introduced in eq 6.19 and normalized so that g(1/2) = 1 coupling of your jth solv.
