Photostability Via Sloped Conical Intersections:  A Computational Study of the Excited States of the Naphthalene Radical Cation

2006 ◽  
Vol 110 (50) ◽  
pp. 13591-13599 ◽  
Author(s):  
Katherine F. Hall ◽  
Martial Boggio-Pasqua ◽  
Michael J. Bearpark ◽  
Michael A. Robb
Keyword(s):  
Excited States ◽  
Radical Cation ◽  
Computational Study ◽  
Conical Intersections

Photostability via Sloped Conical Intersections: A Computational Study of the Pyrene Radical Cation

2008 ◽  
Vol 112 (43) ◽  
pp. 10881-10886 ◽  
Author(s):  
Andrei M. Tokmachev ◽  
Martial Boggio-Pasqua ◽  
Michael J. Bearpark ◽  
Michael A. Robb
Keyword(s):  
Radical Cation ◽  
Computational Study ◽  
Conical Intersections

The structures and stabilities of singlet and triplet dithiatriazines: a computational study

1988 ◽  
Vol 66 (9) ◽  
pp. 2279-2284 ◽  
Author(s):  
R. E. Hoffmeyer ◽  
W.-T. Chan ◽  
J. D. Goddard ◽  
R. T. Oakley
Keyword(s):  
Excited States ◽  
Electron Correlation ◽  
Computational Study ◽  
Geometry Optimization ◽  
Hartree Fock ◽  
Structural Distortions ◽  
Energy Gaps ◽  
Jahn Teller ◽  
Moller Plesset ◽  
Triplet Excited States

Ab initio molecular orbital and Møller–Plesset perturbation theory calculations have been carried out on two model dithiatriazines RCN3S2 (R = H, NH2). With geometry optimization and the inclusion of electron correlation both of these dithiatriazines are predicted to be ground state singlets. Both molecules have low-lying triplet excited states, with energy gaps of 6.6 (R = H) and 13.0 (R = NH2) kcal mol−1. The singlet dithiatriazines distort from high (C2v) to low (Cs) symmetry, and these changes are important in determining the relative energies of the singlet and triplet molecules. The structural distortions experienced by these molecules are related to Hartree–Fock and Jahn–Teller instabilities in other thiazene heterocycles.

scholarly journals Ultrafast dynamics in polycyclic aromatic hydrocarbons: the key case of conical intersections at higher excited states and their role in the photophysics of phenanthrene monomer

2019 ◽  
Vol 21 (31) ◽  
pp. 16981-16988 ◽  
Author(s):  
M. Nazari ◽  
C. D. Bösch ◽  
A. Rondi ◽  
A. Francés-Monerris ◽  
M. Marazzi ◽  
...  
Keyword(s):  
Excited State ◽  
Excited States ◽  
Aromatic Hydrocarbons ◽  
Ultrafast Dynamics ◽  
Simultaneous Presence ◽  
Conical Intersections ◽  
Polycyclic Aromatic ◽  
Adiabatic Transitions ◽  
Proper Interpretation ◽  
Higher Excited States

Proper interpretation of phenanthrene's and similar PAHs’ photocycle relies on two higher excited state relaxations due to the simultaneous presence of non-adiabatic and adiabatic transitions.

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

Dissociation Mechanism of the 3-Hydroxypyridine Radical Cation: A Computational Study

2015 ◽  
Vol 21 (3) ◽  
pp. 161-169
Author(s):  
Jung-Min Park ◽  
Hyo-Jun Kim ◽  
Joong Chul Choe
Keyword(s):  
Radical Cation ◽  
Computational Study ◽  
Dissociation Mechanism

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.

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