Vibronic coupling in the ground and excited states of the pyridine radical cation

2020 ◽  
Vol 153 (16) ◽  
pp. 164307
Author(s):  
A. B. Trofimov ◽  
A. D. Skitnevskaya ◽  
E. K. Grigoricheva ◽  
E. V. Gromov ◽  
H. Köppel
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Vibronic Coupling

Ionized Bicyclo[2.2.2]oct-2-ene: A Twisted Olefinic Radical Cation Showing Vibronic Coupling

2002 ◽  
Vol 8 (5) ◽  
pp. 1074 ◽  
Author(s):  
Stephen F. Nelsen ◽  
Laurie A. Reinhardt ◽  
Hieu Q. Tran ◽  
Timothy Clark ◽  
Guo-Fei Chen ◽  
...  
Keyword(s):  
Radical Cation ◽  
Vibronic Coupling

Exploring vibronic coupling in the benzene radical cation and anion with different levels of the GW approximation

2021 ◽  
Author(s):  
Zi Cheng Wong ◽  
Liviu Ungur
Keyword(s):  
Radical Cation ◽  
Vibronic Coupling ◽  
Coupling Constants ◽  
Gw Approximation ◽  
Self Consistent ◽  
Different Levels

The linear vibronic coupling constants of the benzene radical cation and anion have been obtained with different levels of the GW approximation, including G0W0, eigenvalue self-consistent GW (evGW and evGW0),...

Ground and excited states of thioketene radical cation, H2CCS⊕

1977 ◽  
Vol 22 (3) ◽  
pp. 453-458 ◽  
Author(s):  
P. Rosmus ◽  
B. Solouki ◽  
H. Bock
Keyword(s):  
Excited States ◽  
Radical Cation

Vibrational structures in the excited states of the ethylene radical cation

1984 ◽  
Vol 26 (S18) ◽  
pp. 537-546 ◽  
Author(s):  
T. Cvita? ◽  
L. Klasinc ◽  
R. McDiarmid
Keyword(s):  
Excited States ◽  
Radical Cation

Energies and Dipole Moments of Excited States of Ozone and Ozone Radical Cation Using Fock Space Multireference Coupled-Cluster Analytical Response Approach

2003 ◽  
Vol 68 (1) ◽  
pp. 47-60 ◽  
Author(s):  
Devarajan Ajitha ◽  
Kimihiko Hirao ◽  
Sourav Pal
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Ground State ◽  
Fock Space ◽  
Dipole Moments ◽  
Cation Radical ◽  
Coupled Cluster ◽  
Complete Active Space ◽  
Triplet Excited States ◽  
Ground State Geometry

Using the Fock space multireference coupled-cluster (FS-MRCC) analytical linear response approach, we report the dipole moments of low-lying singlet and triplet excited states of ozone. The low-lying singlet and triplet excited states are calculated at the ground-state geometry and at the adiabatic geometry for the 1A2 and 1B1. For comparison we also calculate at the ground-state geometry the dipole moments of the 1A2, 1B1 and 1B2 using multireference configuration interaction (MRCI) with a bigger VQZ basis and complete active space. We also report as by-product the excitation energy values in the singles and doubles approximation. At the ground-state geometry we also report the energy and the dipole moments of the 2A1, 2A2 and 2B1 states of the ozone radical cation. The energy of the ozone cation radical is compared with the other correlated approaches. It matches well with the experimental values.

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>

Radical Cation Generation from Singlet and Triplet Excited States of All-trans-Lycopene in Chloroform¶

2007 ◽  
Vol 80 (2) ◽  
pp. 326-333 ◽  
Author(s):  
Rui-Min Han ◽  
Yi-Shi Wul ◽  
Juan Feng ◽  
Xi-Cheng Ai ◽  
Jian-Ping Zhang ◽  
...  
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Triplet Excited States
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