scholarly journals Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics

2021 ◽  
Vol 154 (11) ◽  
pp. 110901
Author(s):  
Xuezhi Bian ◽  
Yanze Wu ◽  
Hung-Hsuan Teh ◽  
Zeyu Zhou ◽  
Hsing-Ta Chen ◽  
...  
Keyword(s):  
Electronic States ◽  
Intersystem Crossing ◽  
Chemical Physics ◽  
Nonadiabatic Dynamics

Effect of the orbital structure and symmetry of electronic states on nonradiative S-T intersystem crossing: Dibenzofuran

2009 ◽  
Vol 106 (3) ◽  
pp. 311-319 ◽  
Author(s):  
E. A. Gastilovich ◽  
N. V. Korol’kova ◽  
V. G. Klimenko ◽  
R. N. Nurmukhametov
Keyword(s):  
Electronic States ◽  
Intersystem Crossing ◽  
Orbital Structure

scholarly journals Highly efficient surface hopping dynamics using a linear vibronic coupling model

2019 ◽  
Vol 21 (1) ◽  
pp. 57-69 ◽  
Author(s):  
Felix Plasser ◽  
Sandra Gómez ◽  
Maximilian F. S. J. Menger ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Internal Conversion ◽  
Coupling Model ◽  
Vibronic Coupling ◽  
Intersystem Crossing ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Highly Efficient ◽  
Dynamics Simulations

A highly efficient protocol for performing nonadiabatic dynamics simulations is implemented and applied to ultrafast internal conversion and intersystem crossing in various molecules.

Intersystem crossing in tunneling regime: T1 → S0 relaxation in thiophosgene

2020 ◽  
Vol 22 (10) ◽  
pp. 5500-5508 ◽  
Author(s):  
Aleksandr O. Lykhin ◽  
Sergey A. Varganov
Keyword(s):  
Transition State ◽  
Quantum Tunneling ◽  
Transition State Theory ◽  
Electronic States ◽  
State Theory ◽  
Intersystem Crossing ◽  
Nonadiabatic Transition ◽  
Insight Into

The nonadiabatic transition state theory provides insight into the T1 → S0 intersystem crossing in thiophosgene driven by quantum tunneling through the barrier formed by the crossing T1 and S0 electronic states.

Nonadiabatic Dynamics between Valence, Nonvalence, and Continuum Electronic States in a Heteropolycyclic Aromatic Hydrocarbon

2021 ◽  
pp. 11811-11816
Author(s):  
James N. Bull ◽  
Cate S. Anstöter ◽  
Mark H. Stockett ◽  
Connor J. Clarke ◽  
Jemma A. Gibbard ◽  
...  
Keyword(s):  
Aromatic Hydrocarbon ◽  
Electronic States ◽  
Nonadiabatic Dynamics

scholarly journals Investigation of the spin-forbidden process in thymine

2012 ◽  
Vol 66 (2) ◽  
pp. 165-170
Author(s):  
Mihajlo Etinski
Keyword(s):  
Correlation Function ◽  
Energy Gap ◽  
Harmonic Approximation ◽  
Normal Modes ◽  
Electronic States ◽  
Nuclear Motion ◽  
Intersystem Crossing ◽  
Condon Approximation ◽  
Adiabatic Energy ◽  
Mode Mixing

The intersystem crossing rate from the lowest singlet to the lowest triplet state of thymine was studied by means of the ab initio methods. The rate was calculated employing the time-dependent approach based on the correlation function. The normal modes of the singlet and triplet electronic states are related by the Duschinsky transformation, i. e. by rotation and translation. The correlation function was calculated using the Condon approximation for the spin-orbit matrix element and harmonic approximation for the nuclear motion. The intersystem crossing rate strongly depends on the singlet-triplet adiabatic energy gap and on the normal mode mixing.

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