Use of Modern Electron Transfer Theories To Determine Electronic Coupling Matrix Elements in Intramolecular Systems

1998 ◽  
Vol 102 (28) ◽  
pp. 5529-5541 ◽  
Author(s):  
Krishna Kumar ◽  
Igor V. Kurnikov ◽  
David N. Beratan ◽  
David H. Waldeck ◽  
Matthew B. Zimmt
Keyword(s):  
Electron Transfer ◽  
Electronic Coupling ◽  
Matrix Elements ◽  
Coupling Matrix

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.

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.

Estimation of the Coupling Matrix Elements for One-Electron Transfer Systems

1971 ◽  
Vol 10 (8) ◽  
pp. 1848 ◽  
Author(s):  
R. E. Olson ◽  
F. T. Smith ◽  
E. Bauer
Keyword(s):  
Electron Transfer ◽  
Matrix Elements ◽  
Coupling Matrix
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