Photoinduced quantum dynamics of ortho- and para-fulvene: Hindered photoisomerization due to mode selective fast radiationless decay via a conical intersection

We propose a new mechanism for the radiationless decay of photoexcited pyrazine to its ground electronic state involving a conical intersection between the dark Au(nπ) state and the ground state.

Download Full-text

Quantum dynamics of a model system with a conical intersection

The Journal of Chemical Physics ◽

10.1063/1.473173 ◽

1997 ◽

Vol 106 (3) ◽

pp. 934-941 ◽

Cited By ~ 23

Author(s):

Alessandro Ferretti ◽

Alessandro Lami ◽

Giovanni Villani

Keyword(s):

Quantum Dynamics ◽

Model System ◽

Conical Intersection

Download Full-text

Which form of the molecular Hamiltonian is the most suitable for simulating the nonadiabatic quantum dynamics at a conical intersection?

The Journal of Chemical Physics ◽

10.1063/5.0033410 ◽

2020 ◽

Vol 153 (21) ◽

pp. 211101

Author(s):

Seonghoon Choi ◽

Jiří Vaníček

Keyword(s):

Quantum Dynamics ◽

Conical Intersection ◽

Molecular Hamiltonian

Download Full-text

Quantum dynamics around a non planar conical intersection in vinoxy radical relaxation

Chemical Physics Letters ◽

10.1016/j.cplett.2006.04.100 ◽

2006 ◽

Vol 425 (1-3) ◽

pp. 16-21 ◽

Cited By ~ 5

Author(s):

K. Piechowska-Strumik ◽

D. Lauvergnat ◽

M.-C. Bacchus-Montabonel ◽

M. Desouter-Lecomte

Keyword(s):

Quantum Dynamics ◽

Conical Intersection

Download Full-text

Polariton Induced Conical Intersection and Berry Phase

10.26434/chemrxiv.14128298.v1 ◽

2021 ◽

Author(s):

Marwa Farag ◽

Arkajit Mandal ◽

Pengfei Huo

Keyword(s):

Population Dynamics ◽

Angular Distribution ◽

Geometric Phase ◽

Quantum Dynamics ◽

Berry Phase ◽

Optical Cavity ◽

The Other ◽

Conical Intersection ◽

Fragment Angular Distribution ◽

Molecular Rotations

We investigate the Polariton induced conical intersection (PICI) created from coupling a diatomicmolecule with the quantized photon mode inside an optical cavity, and the corresponding BerryPhase effects. We use the rigorous Pauli-Fierz Hamiltonian to describe the quantum light-matterinteractions between a LiF molecule and the cavity, and exact quantum propagation to investigatethe polariton quantum dynamics. The molecular rotations relative to the cavity polarization directionplay a role as the tuning mode of the PICI, resulting in an effective CI even within a diatomic molecule.To clearly demonstrate the dynamical effects of the Berry phase, we construct two additional modelsthat have the same Born-Oppenheimer surface, but the effects of the geometric phase are removed.We find that when the initial wavefunction is placed in the lower polaritonic surface, the Berryphase causes aπphase-shift in the wavefunction after the encirclement around the CI, indicatedfrom the nuclear probability distribution. On the other hand, when the initial wavefunction is placedin the upper polaritonic surface, the geometric phase significantly influences the couplings betweenpolaritonic states and therefore, the population dynamics between them. These BP effects are furtherdemonstrated through the photo-fragment angular distribution. PICI created from the quantizedradiation field has the promise to open up new possibilities to modulate photochemical reactivities.

Download Full-text

Restricted access to a conical intersection to explain aggregation induced emission in dimethyl tetraphenylsilole

Journal of Materials Chemistry C ◽

10.1039/c5tc03322e ◽

2016 ◽

Vol 4 (14) ◽

pp. 2802-2810 ◽

Cited By ~ 63

Author(s):

Xing-Liang Peng ◽

Sergi Ruiz-Barragan ◽

Ze-Sheng Li ◽

Quan-Song Li ◽

Lluís Blancafort

Keyword(s):

Conical Intersection ◽

Restricted Access ◽

Aggregation Induced Emission ◽

Radiationless Decay

Aggregation-induced emission of dimethyl tetraphenylsilole is due to restricted access to a conical intersection. The intersection allows for radiationless decay in solution but is not reachable in the aggregate phase.

Download Full-text