Role of vibronic coupling and of conformational substate distribution in determining the features of copper-protein EPR spectra

1990 ◽  
Vol 1 (3) ◽  
pp. 369-378 ◽  
Author(s):  
M. Bacci ◽  
S. Cannistraro
Keyword(s):  
Vibronic Coupling ◽  
Epr Spectra ◽  
Copper Protein ◽  
Conformational Substate

scholarly journals A Fragment Diabatization Linear Vibronic Coupling Model for Quantum Dynamics of Multichromophoric Systems: Population of the Charge Transfer State in the Photoexcited Guanine Cytosine Pair

2021 ◽  
Author(s):  
James Green ◽  
Martha Yaghoubi Jouybari ◽  
Haritha Asha ◽  
Fabrizio Santoro ◽  
Roberto Improta
Keyword(s):  
Charge Transfer ◽  
Excited States ◽  
Quantum Dynamics ◽  
Reorganization Energy ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Strongly Coupled ◽  
Exciton Localization ◽  
Td Dft

<div>We introduce a method (FrD-LVC) based on a fragment diabatization (FrD) for the parametrization of a Linear Vibronic Coupling (LVC) model suitable for studying the photophysics of multichromophore systems. In combination with effective quantum dynamics (QD) propagations with multilayer multiconfigurational time-dependent Hartree (ML-MCTDH), the FrD-LVC approach gives access to the study of the competition between intra-chromophore decays, like those at conical intersections, and inter-chromophore processes, like exciton localization/delocalization and the involvement of charge transfer (CT) states. We used FrD-LVC parametrized with TD-DFT calculations, adopting either CAM-B3LYP or ωB97X-D functionals, to study the ultrafast photoexcited QD of a Guanine-Cytosine (GC) hydrogen bonded pair, within a Watson-Crick arrangement, considering up to 12 coupled diabatic electronic states and the effect of all the 99 vibrational coordinates. The bright excited states localized on C and, especially, on G are predicted to be strongly coupled to the G->C CT state which is efficiently and quickly populated after an excitation to any of the four lowest energy bright local excited states. Our QD simulations show that more than 80% of the excited population on G and ~50% of that on C decays to this CT state in less than 50 fs. We investigate the role of vibronic effects in the population of the CT state and show it depends mainly on its large reorganization energy so that it can occur even when it is significantly less stable than the bright states in the Franck-Condon region. At the same time, we document that the formation of the GC pair almost suppresses the involvement of dark nπ* excited states in the photoactivated dynamics.</div>

The two-photon spectrum of pyrimidine. Role of vibronic coupling

1993 ◽  
Vol 213 (3-4) ◽  
pp. 357-362 ◽  
Author(s):  
Yi Luo ◽  
Hans Ågren ◽  
Sören Knuts ◽  
Poul Jørgensen
Keyword(s):  
Vibronic Coupling ◽  
Photon Spectrum ◽  
Two Photon

The structural role of the copper-coordinating and surface-exposed histidine residue in the blue copper protein azurin 1 1Edited by R. Huber

2000 ◽  
Vol 299 (3) ◽  
pp. 737-755 ◽  
Author(s):  
Lars J.C. Jeuken ◽  
Marcellus Ubbink ◽  
Johannes H. Bitter ◽  
Pieter van Vliet ◽  
Wolfram Meyer-Klaucke ◽  
...  
Keyword(s):  
Histidine Residue ◽  
Blue Copper Protein ◽  
Blue Copper ◽  
Copper Protein ◽  
Structural Role
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