Calculation of electron-transfer matrix elements of bridged systems using a molecular fragment approach

1992 ◽  
Vol 96 (8) ◽  
pp. 3213-3217 ◽  
Author(s):  
Prabha Siddarth ◽  
R. A. Marcus
Keyword(s):  
Electron Transfer ◽  
Transfer Matrix ◽  
Molecular Fragment ◽  
Matrix Elements

Calculation of the excitation transfer matrix elements between the S2 or S1 state of carotenoid and the S2 or S1 state of bacteriochlorophyll

1993 ◽  
Vol 98 (10) ◽  
pp. 8012-8023 ◽  
Author(s):  
Hiroyoshi Nagae ◽  
Toshiaki Kakitani ◽  
Tetzuya Katoh ◽  
Mamoru Mimuro
Keyword(s):  
Transfer Matrix ◽  
Excitation Transfer ◽  
Matrix Elements

Intramolecular Electron Transfer in Nonconjugated Polyenes

1981 ◽  
Vol 36 (8) ◽  
pp. 859-867 ◽  
Author(s):  
Michael C. Böhm
Keyword(s):  
Electron Transfer ◽  
Perturbation Theory ◽  
Unitary Transformation ◽  
Intramolecular Electron Transfer ◽  
Direct Transfer ◽  
Matrix Elements ◽  
Local Perturbations ◽  
Transfer Channel ◽  
Transfer Mechanisms ◽  
Transport Type

AbstractThe probability of hole-propagation of initially prepared vacancies in 1,5-hexadiene (1) and 1,6-heptadiene (2) as well as the transfer mechanisms in 1 and 2 are studied by means of timedependent perturbation theory. Times of equibrilation of about 10-15 sec are calculated. Local perturbations in the π moieties are efficiently transmitted via CH-σ states while CC-σ functions and the direct transfer channel are less important. The theoretical key step consist in an unitary transformation of the canonical molecular orbitals (CMO's) with the diagonal Fock operator into a set of one-electron states forming a transport-type Fockian, FHT, where only a few matrix elements (between the evoluting orbitals and a set of messenger states) differ from zero.

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