Calculation of the electron transfer coupling matrix element in diabatic reactions

2012 ◽  
Vol 113 (3) ◽  
pp. 342-347 ◽  
Author(s):  
Mitsuo Shoji ◽  
Kyohei Hanaoka ◽  
Akimasa Sato ◽  
Daiki Kondo ◽  
Moon Young Yang ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Matrix Element ◽  
Coupling Matrix

Semiclassical and quantum-mechanical study of the reaction mechanism for the N2 + N2+ electron transfer system

2003 ◽  
Vol 81 (2) ◽  
pp. 125-132
Author(s):  
Yu-Mei Xing ◽  
Lan Chen ◽  
Chong Zhang ◽  
Zun-Sheng Cai ◽  
Xue-Zhuang Zhao
Keyword(s):  
Electron Transfer ◽  
Matrix Element ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Transmission Factor ◽  
Quantum Mechanical ◽  
Electronic Coupling ◽  
Transfer System ◽  
Coupling Matrix ◽  
Electron Transfer System

Density functional theory (DFT) calculations, including electron correlation, were carried out on the N2 + N2+ electron transfer system. Six geometries of the precursor complex were assumed and their stabilities were calculated and compared. The activation energy, the electronic transmission factor, and the electronic coupling matrix element in the electron transfer process were also calculated. The electronic transmission factor for this system was far less than unity (ca. 0.006~0.09); thus, the electron transfer reaction was considered to be diabatic in nature. Therefore, the electron transfer rate for the selected structures was calculated using semiclassical and quantum-mechanical theories. The calculated values were compared with each other and were in good agreement with the experimental value.Key words: N2 + N2+ electron transfer reaction, semiclassical and quantum-mechanical theories, electronic transmission factor, electronic coupling matrix element, B3LYP.

ELECTRON TRANSFER THROUGH NON-HYDROGEN AND HYDROGEN BONDED INTERMOLECULAR TUNNEL JUNCTIONS: A COMPUTATIONAL STUDY

2012 ◽  
Vol 11 (05) ◽  
pp. 997-1004 ◽  
Author(s):  
MOUSUMI DAS
Keyword(s):  
Electron Transfer ◽  
Matrix Element ◽  
Tunnel Junctions ◽  
Computational Study ◽  
The Other ◽  
Coupling Matrix ◽  
Acceptor Group ◽  
End Groups ◽  
Hydrogen Bonded

The nature of electron transfer through intermolecular tunnel junctions has been studied. Intermolecular junctions feature non-hydrogen and hydrogen bonded interactions and are defined by the end groups of pairs of functionalized conjugated alkenes. We compared the distant dependent electron transfer from donor to acceptor group attached to the other sides of those functionalized conjugated alkenes. Study shows electron transfer coupling matrix element for these intermolecular junctions decays exponentially as a function of junction separation and quite substantial in energetically favourable hydrogen bonded intermolecular junctions.

scholarly journals Direct Determination of the Electron-Phonon Coupling Matrix Element in a Correlated System

2010 ◽  
Vol 105 (25) ◽  
Author(s):  
Huajun Qin ◽  
Junren Shi ◽  
Yanwei Cao ◽  
Kehui Wu ◽  
Jiandi Zhang ◽  
...  
Keyword(s):  
Matrix Element ◽  
Direct Determination ◽  
Phonon Coupling ◽  
Coupling Matrix ◽  
Electron Phonon Coupling

Transition Flux Formula for the Electronic Coupling Matrix Element

2015 ◽  
Vol 119 (24) ◽  
pp. 7712-7721 ◽  
Author(s):  
Muhammad A. Hagras ◽  
Alexei A. Stuchebrukhov
Keyword(s):  
Matrix Element ◽  
Electronic Coupling ◽  
Coupling Matrix ◽  
Flux Formula
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