Charge transfer process, theoretical treatment

Theoretical Treatment of State-Selective Charge Transfer Processes. N + He as a Case Study... 

THEORETICAL TREATMENT OF STATE-SELECTIVE CHARGE-TRANSFER PROCESSES... 

Theoretical treatment of state-selective charge-transfer processes + He as a case study M.C. Bacchus-Montabonnel... 

In recent years, electrochemical charge transfer processes have received considerable theoretical attention at the quantum mechanical level. These quantal treatments are pivotal in understanding underlying processes of technological importance, such as electrode kinetics, electrocatalysis, corrosion, energy transduction, solar energy conversion, and electron transfer in biological systems. 

THEORETICAL TREATMENT OF CHARGE TRANSFER PROCESSES FROM ION/ATOM TO ION/BIOMOLECULE INTERACTIONS... 

This section presents phenomenological and theoretical features of mechanistically simple electrochemical processes in a parallel manner to the corresponding treatment for homogeneous electron transfer in 12.2.3. Discussion, therefore, will be limited to the elementary single-electron transfer process itself and restricted to thermal-electron transfer at metal-solution interfaces, although some aspects are common to all types of interfacial charge-transfer processes. Although narrow in scope, this approach serves to illustrate the relationship between, and the common features of, electron transfer at electrodes and in bulk solution. 

The electric field across electrochemical interfaces is of key importance to understanding electrochemical processes. The barrier heights for the charge transfer processes at such interfaces depend on the field, which in turn depends on the overall electronic properties of the interface. To understand the effect of the field on these barriers requires quantitative insight into the electronic structure of the interface. Theoretical treatments of the physics of electrochemical interfaces are needed. These must handle more effectively such questions as the role of electronic surface states and the interactions of the solvent and ions of the compact double layer with the metal orbitals, as well as the spillover of the conduction band electrons into the interface. The experimental techniques described in the previous section of this chapter will exert a significant influence on the development of such understanding, but this will require the combined efforts of theorists and experimentalists. 

This paper presents a theoretical treatment of charge transfer processes induced by collision of the C + projectile ions on a series of diatomic molecules, OH, CO and HF. An interesting insight into the mechanism of the charge transfer... 

The several theoretical and/or simulation methods developed for modelling the solvation phenomena can be applied to the treatment of solvent effects on chemical reactivity. A variety of systems - ranging from small molecules to very large ones, such as biomolecules [236-238], biological membranes [239] and polymers [240] -and problems - mechanism of organic reactions [25, 79, 223, 241-247], chemical reactions in supercritical fluids [216, 248-250], ultrafast spectroscopy [251-255], electrochemical processes [256, 257], proton transfer [74, 75, 231], electron transfer [76, 77, 104, 258-261], charge transfer reactions and complexes [262-264], molecular and ionic spectra and excited states [24, 265-268], solvent-induced polarizability [221, 269], reaction dynamics [28, 78, 270-276], isomerization [110, 277-279], tautomeric equilibrium [280-282], conformational changes [283], dissociation reactions [199, 200, 227], stability [284] - have been treated by these techniques. Some of these... 

Nishida M (1980) A Theoretical treatment of charge transfer via surface states at the semiconductor electrolyte interface. Analysis of water electrolysis process. 

In addition photoexcitation can also result in the transfer of an excited state electron to a distant acceptor group resulting in charge separation. This process can be understood within the framework of Marcus theory and subsequent more sophisticated theoretical treatments.2,5 The rate of electron transfer (ke]) drops with distance according to an attenuation factor / el ke °c exp(—/ el /yB) where /Xb is the distance between donor and acceptor components A and B. When the donor and acceptor components are separated by a vacuum J3el is estimated to be ca. 2-5 A-1. However when some kind of material substance is involved such as a bridge L the electron transfer process can be... 

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