Potential acting on an electron in a molecule

Zhao and Yang [7, 8] define the potential acting on an electron in a molecule (PAEM) as the interaction energy of a local electron that belongs to the molecule (say electron 1) with all the nuclei and the remaining electrons. The instantaneous Coulomb interaction energy of the first electron at r with the rest of particles is... 

CCSD(T)/aug-cc-pVDZ calculations and molecular face theory have been applied to the 5 2 reaction between F and CH3CI. The calculations indicate that the molecular intrinsic characteristic contour (MICC) of F contracts (the electron density on the Mice increases) slowly as the reactant complex forms. Then, the MICC of the fluoride ion increases (the electron density decreases) rapidly as one goes to the transition state and to the product complex. The MICC contracts and the electron density at chlorine increases throughout the reaction. The potential acting on an electron in a molecule (the PAEM) decreases between F and C and increases between C and Cl. 

Partial Equalization of Orbital Electronegativity (PEOE) is an iterative procedure to calculate charge distribution in a molecule based on electronegativities of bonded atoms and the electrostatic potential created by electron transfer that acts against further electron transfer. 

Much recent e.s.r. evidence has indicated that A, in bacterial photosynthesis, is a 1 1 complex of ubiquinone and the non-haem iron molecule, (Fe-UQ). However, recent picosecond and nanosecond spectroscopic work58-80 on the reaction centres of the purple bacterium Rhodopseudomonas spheroides has shown that a transient state, PF, which is not simply the excited singlet of P870, forms even at redox potentials at which (Fe-UQ) is chemically reduced, and so cannot act as an electron acceptor. The changes of absorbance in the region 300— 900 nm accompanying the formation of state PF have been measured in some detail 58-80 but firm conclusions as to the nature of PF have not been reached it seems, however, very probable that state PF is the true primary product of electron transfer. 

The solute site charge fitting required in the site-site RISM-SCF treatment is eliminated for the ab initio MO method coupled with the 3D-RISM approach explicitly treating the solute electron distribution in the SCF loop. The effective potential of solvent acting on the solute electrons, F( ° )(r), is obtained by functional differentiation of the excess chemical potential of solvation with respect to the electron density distribution of the solute, Eq. (4.93). In the 3D-KH as well as 3D-HNC approximations (4.15) and (4.14) this leads to the solvent effective potential in the mean field form (4.101), expressed in terms of the pseudopotential of a solvent molecule acting on an external electron. It comprises partial contributions v r) centered on the interaction sites of the solvent molecule. The classical effective potential energy of the solute acting on solvent site 7,... 

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