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

Theoretical Study of Solvent Effects on the Electronic Coupling Matrix Element in Rigidly Linked Donor-Acceptor Systems

1995 ◽  
Vol 99 (49) ◽  
pp. 17501-17504 ◽  
Author(s):  
Robert J. Cave ◽  
Marshall D. Newton ◽  
Krishna Kumar ◽  
Matthew B. Zimmt
Keyword(s):  
Matrix Element ◽  
Solvent Effects ◽  
Theoretical Study ◽  
Electronic Coupling ◽  
Coupling Matrix ◽  
Donor Acceptor

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.

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

Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II

2015 ◽  
Vol 17 (22) ◽  
pp. 14342-14354 ◽  
Author(s):  
Adam Kubas ◽  
Fruzsina Gajdos ◽  
Alexander Heck ◽  
Harald Oberhofer ◽  
Marcus Elstner ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
Organic Molecules ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Conjugated Organic Molecules ◽  
Molecular Electron ◽  
Molecular Charge ◽  
High Level

The accuracy of DFT-based approaches is assessed for calculation of electronic coupling matrix elements for molecular electron transfer. Benchmark ab initio calculations show that they give reliable results for a series of π-conjugated organic molecules, relevant to semiconducting organic materials.

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