Intramolecular charge transfer in 2-methyl-1,3-dihydrobenz[d,e]isoquinoline: Calculation of the electronic coupling matrix element

2003 ◽  
Vol 5 (20) ◽  
pp. 4556 ◽  
Author(s):  
Ata Amini ◽  
Anthony Harriman
Keyword(s):  
Charge Transfer ◽  
Matrix Element ◽  
Intramolecular Charge Transfer ◽  
Electronic Coupling ◽  
Coupling Matrix

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.

Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes

2017 ◽  
Vol 482 ◽  
pp. 265-276 ◽  
Author(s):  
J. Dominik Spiegel ◽  
Igor Lyskov ◽  
Martin Kleinschmidt ◽  
Christel M. Marian
Keyword(s):  
Energy Transfer ◽  
Charge Transfer ◽  
Matrix Element ◽  
Coupling Matrix ◽  
Excitonic Coupling ◽  
Energy Transfer Cassettes
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