Potential Surface at the Reorganized State and Inner-Sphere Reorganization Energy for Diatomic Molecules in Gaseous Phase Electron-Transfer Processes from ab Initio Calculations

1994 ◽  
Vol 98 (19) ◽  
pp. 5049-5051 ◽  
Author(s):  
Yuxiang Bu ◽  
Xinyu Song
Keyword(s):  
Electron Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Gaseous Phase ◽  
Potential Surface ◽  
Diatomic Molecules ◽  
Reorganization Energy ◽  
Transfer Processes ◽  
Inner Sphere ◽  
Electron Transfer Processes

scholarly journals RuIII(edta) complexes as molecular redox catalysts in chemical and electrochemical reduction of dioxygen and hydrogen peroxide: inner-sphere versus outer-sphere mechanism

RSC Advances ◽  
2021 ◽  
Vol 11 (35) ◽  
pp. 21359-21366
Author(s):  
Debabrata Chatterjee ◽  
Marta Chrzanowska ◽  
Anna Katafias ◽  
Maria Oszajca ◽  
Rudi van Eldik
Keyword(s):  
Hydrogen Peroxide ◽  
Electron Transfer ◽  
Electrochemical Reduction ◽  
Molecular Oxygen ◽  
Outer Sphere ◽  
Transfer Processes ◽  
Edta Complexes ◽  
Inner Sphere ◽  
Electron Transfer Processes ◽  
Sphere Mechanism

[RuII(edta)(L)]2–, where edta4– =ethylenediaminetetraacetate; L = pyrazine (pz) and H2O, can reduce molecular oxygen sequentially to hydrogen peroxide and further to water by involving both outer-sphere and inner-sphere electron transfer processes.

Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation

2019 ◽  
Vol 21 (31) ◽  
pp. 17366-17377
Author(s):  
Freja E. Storm ◽  
Maria Harris Rasmussen ◽  
Kurt V. Mikkelsen ◽  
Thorsten Hansen
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Open System ◽  
Photoinduced Electron Transfer ◽  
Transfer Processes ◽  
Electron Transfer Processes

The construction of open-system diabatic Hamiltonians relevant for the investigation of electron transfer processes is a computational challenge. Here all relevant parameters for Redfield propagations are extracted from ab initio computations.

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