Nonadiabatic Dynamics Simulation of Photoinduced Ring-Opening Reaction of 2(5H)-Thiophenone with Internal Conversion and Intersystem Crossing

2021 ◽  
Author(s):  
Bin-Bin Xie ◽  
Bo Long Liu ◽  
Xiu-Fang Tang ◽  
Diandong Tang ◽  
Lin Shen ◽  
...  
Keyword(s):  
Ring Opening ◽  
Internal Conversion ◽  
Mean Field ◽  
Dynamics Simulation ◽  
Quantum Trajectory ◽  
Intersystem Crossing ◽  
Nonadiabatic Dynamics ◽  
Field Approach ◽  
Ring Opening Reaction

In the present work, the quantum trajectory mean-field approach, which is able to overcome the overcoherence problem, was generalized to simulate internal conversion and intersystem crossing processes simultaneously. The photoinduced...

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.

Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N2CO photodissociation

2015 ◽  
Vol 143 (19) ◽  
pp. 194107 ◽  
Author(s):  
Binbin Xie ◽  
Lihong Liu ◽  
Ganglong Cui ◽  
Wei-Hai Fang ◽  
Jun Cao ◽  
...  
Keyword(s):  
Ab Initio ◽  
Mean Field ◽  
Quantum Trajectory ◽  
Field Approach ◽  
Dynamical Simulation

Exploring the ultrafast dynamics of a diarylethene derivative using sub-10 fs laser pulses

2019 ◽  
Vol 21 (1) ◽  
pp. 192-204 ◽  
Author(s):  
Arkadiusz Jarota ◽  
Ewa Pastorczak ◽  
Walid Tawfik ◽  
Bing Xue ◽  
Rafał Kania ◽  
...  
Keyword(s):  
Quantum Yield ◽  
Ring Opening ◽  
Internal Conversion ◽  
Laser Pulses ◽  
Ultrafast Dynamics ◽  
Ring Opening Reaction ◽  
Fs Laser

The fast internal conversion S1 → S0 of a diarylethenes photoswitch, facilitated by two vibrational stretching modes, results in a low quantum yield of the ring-opening reaction.

scholarly journals Detailed Molecular Dynamics of the Photochromic Reaction of Spiropyran: A Semiclassical Dynamics Study

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Gaohong Zhai ◽  
Shuai Shao ◽  
Shaomei Wu ◽  
Yibo Lei ◽  
Yusheng Dou
Keyword(s):  
Ring Opening ◽  
Bond Cleavage ◽  
Electron Transition ◽  
Dynamics Simulation ◽  
Theoretical Studies ◽  
Ring Opening Reaction ◽  
Semiclassical Dynamics ◽  
Out Of Plane ◽  
Theoretical Finding ◽  
Photochromic Reaction

A realistic semiclassical dynamics simulation study is reported for the photoinduced ring-opening reaction of spiropyran. The main simulation results show that one pathway involves hydrogen out-of-plane (HOOP) torsion of phenyl ring nearby N atom in 254 fs on the excited state and the isomerization from cis- to trans-SP that is complete in about 10 ps on the ground state after the electron transitionπσ*; the other dominate pathway corresponds to the ring-opening reaction of trans-SP to form the most stable merocyanine (MC) product. Unlike the previous theoretical finding, one C−C bond cleavage on the real molecule rather than the C−N dissociation of the model one is more probable than the ring-opening reaction after the photoexcitation of SP. The simulation findings provide more important complementarity for interpreting experimental observations, confirming the previously theoretical studies of photochromic ring-opening process and even supplying other possible reaction mechanisms.

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