Vibronic coupling of the allyl radical excited states

1992 ◽  
Vol 96 (25) ◽  
pp. 10155-10160 ◽  
Author(s):  
James D. Getty ◽  
Xianming Liu ◽  
Peter B. Kelly
Keyword(s):  
Excited States ◽  
Vibronic Coupling ◽  
Allyl Radical

Anomalous polarization: evidence for vibronic coupling in the allyl radical

1993 ◽  
Vol 201 (1-4) ◽  
pp. 236-241 ◽  
Author(s):  
James D. Getty ◽  
Xianming Liu ◽  
Peter B. Kelly
Keyword(s):  
Vibronic Coupling ◽  
Allyl Radical ◽  
Anomalous Polarization

Vibronic Coupling in the Ground and Excited States of Oligoacene Cations†

2006 ◽  
Vol 110 (38) ◽  
pp. 18904-18911 ◽  
Author(s):  
Roel S. Sánchez-Carrera ◽  
Veaceslav Coropceanu ◽  
Demetrio A. da Silva Filho ◽  
Rainer Friedlein ◽  
Wojciech Osikowicz ◽  
...  
Keyword(s):  
Excited States ◽  
Vibronic Coupling

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>

Triple‐resonance spectroscopy of the higher excited states of NO2. III. ‖Δv‖>1 autoionization and vibronic coupling

1991 ◽  
Vol 94 (9) ◽  
pp. 5897-5906 ◽  
Author(s):  
Francis X. Campos ◽  
Yanan Jiang ◽  
Edward R. Grant
Keyword(s):  
Excited States ◽  
Vibronic Coupling ◽  
Resonance Spectroscopy ◽  
Triple Resonance ◽  
Higher Excited States

scholarly journals Vibronic coupling in the excited-states of carotenoids

2016 ◽  
Vol 18 (16) ◽  
pp. 11443-11453 ◽  
Author(s):  
Takeshi Miki ◽  
Tiago Buckup ◽  
Marie S. Krause ◽  
June Southall ◽  
Richard J. Cogdell ◽  
...  
Keyword(s):  
Excited State ◽  
Excited States ◽  
Vibronic Coupling ◽  
Relaxation Dynamics ◽  
Dark State ◽  
Electronic Excited States

The ultrafast femtochemistry of carotenoids is governed by the interaction between electronic excited states, which has been explained by the relaxation dynamics within a few hundred femtoseconds from the lowest optically allowed excited state S2to the optically dark state S1.

Vibronic coupling in molecular excited states

1978 ◽  
Vol 35 (1) ◽  
pp. 155-176 ◽  
Author(s):  
Juergen Brickmann
Keyword(s):  
Excited States ◽  
Vibronic Coupling ◽  
Molecular Excited States

scholarly journals Interstate vibronic coupling constants between electronic excited states for complex molecules

2018 ◽  
Vol 148 (12) ◽  
pp. 124119 ◽  
Author(s):  
Maria Fumanal ◽  
Felix Plasser ◽  
Sebastian Mai ◽  
Chantal Daniel ◽  
Etienne Gindensperger
Keyword(s):  
Excited States ◽  
Vibronic Coupling ◽  
Coupling Constants ◽  
Complex Molecules ◽  
Electronic Excited States

Vibronic coupling in the ground and excited states of the naphthalene cation

2004 ◽  
pp. 1702-1703 ◽  
Author(s):  
Demetrio A. da Silva Filho ◽  
Rainer Friedlein ◽  
Veaceslav Coropceanu ◽  
Gunnar Öhrwall ◽  
Wojciech Osikowicz ◽  
...  
Keyword(s):  
Excited States ◽  
Vibronic Coupling

Resonance flourescence examination of the allyl radical B[12A1] and C[22B1] excited states

1993 ◽  
Author(s):  
James D. Getty ◽  
Xianming Liu ◽  
Peter B. Kelly
Keyword(s):  
Excited States ◽  
Allyl Radical
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