Density Matrix Analysis and Simulation of Electronic Excitations in Conjugated and Aggregated Molecules

2002 ◽  
Vol 102 (9) ◽  
pp. 3171-3212 ◽  
Author(s):  
Sergei Tretiak ◽  
Shaul Mukamel
Keyword(s):  
Density Matrix ◽  
Matrix Analysis ◽  
Electronic Excitations ◽  
Aggregated Molecules

Diagrammatic density matrix analysis of the Raman photon echo

1988 ◽  
Vol 125 (2-3) ◽  
pp. 211-223 ◽  
Author(s):  
K. Wynne ◽  
M. Müller ◽  
D. Brandt ◽  
J.D.W. Van Voorst
Keyword(s):  
Density Matrix ◽  
Photon Echo ◽  
Matrix Analysis

scholarly journals On the Low-Lying Electronically Excited States of Azobenzene Dimers: Transition Density Matrix Analysis

Molecules ◽  
2021 ◽  
Vol 26 (14) ◽  
pp. 4245
Author(s):  
Evgenii Titov
Keyword(s):  
Charge Transfer ◽  
Density Matrix ◽  
Atomic Orbital ◽  
Transition Density ◽  
Basis Set ◽  
Matrix Analysis ◽  
Electronic Transitions ◽  
Electronically Excited ◽  
Intermolecular Distances ◽  
Transition Density Matrix

Azobenzene-containing molecules may associate with each other in systems such as self-assembled monolayers or micelles. The interaction between azobenzene units leads to a formation of exciton states in these molecular assemblies. Apart from local excitations of monomers, the electronic transitions to the exciton states may involve charge transfer excitations. Here, we perform quantum chemical calculations and apply transition density matrix analysis to quantify local and charge transfer contributions to the lowest electronic transitions in azobenzene dimers of various arrangements. We find that the transitions to the lowest exciton states of the considered dimers are dominated by local excitations, but charge transfer contributions become sizable for some of the lowest ππ* electronic transitions in stacked and slip-stacked dimers at short intermolecular distances. In addition, we assess different ways to partition the transition density matrix between fragments. In particular, we find that the inclusion of the atomic orbital overlap has a pronounced effect on quantifying charge transfer contributions if a large basis set is used.

Density Matrix Analysis, Simulation, and Measurements of Electronic Absorption and Fluorescence Spectra of Spirobifluorenes

2006 ◽  
Vol 110 (5) ◽  
pp. 1775-1782 ◽  
Author(s):  
Vladimir Lukeš ◽  
Tibor Pálszegi ◽  
Franz Milota ◽  
Jaroslaw Sperling ◽  
Harald Friedrich Kauffmann
Keyword(s):  
Density Matrix ◽  
Electronic Absorption ◽  
Fluorescence Spectra ◽  
Matrix Analysis ◽  
Absorption And Fluorescence Spectra

DENSITY MATRIX ANALYSIS AND SIMULATION OF ELECTRON DYNAMICS IN MULTIPLE-BRIDGED DONOR/ACCEPTOR MOLECULES UNDER DISSIPATIVE ENVIRONMENTS

2008 ◽  
Vol 07 (04) ◽  
pp. 869-877 ◽  
Author(s):  
YI ZHAO
Keyword(s):  
Electron Transfer ◽  
Density Matrix ◽  
Matrix Analysis ◽  
Integral Approach ◽  
Electron Dynamics ◽  
Transfer Rates ◽  
Donor Acceptor ◽  
Temperature Electron ◽  
Dissipative Environments ◽  
Acceptor Molecules

Feynman and Vernon path integral approach is adopted to investigate electron transfer dynamics in donor–bridge–acceptor molecules under dissipative environments. Especially, we focus on the solvent effect on the superexchange process of electron transfer. The results reveal that at high enough bridge energies or low enough temperature, electron can transfer with a superexchange mechanism no matter whether solvent is incorporated or not. However, the superexchange changes from coherent to incoherent limits when the dissipative strength increases, and electron transfer rates are much dependent on the dissipative strength.

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