Probing Highly Efficient Photoisomerization of a Bridged Azobenzene by a Combination of CASPT2//CASSCF Calculation with Semiclassical Dynamics Simulation

2011 ◽  
Vol 115 (35) ◽  
pp. 10027-10034 ◽  
Author(s):  
Lihong Liu ◽  
Shuai Yuan ◽  
Wei-Hai Fang ◽  
Yong Zhang
Keyword(s):  
Dynamics Simulation ◽  
Highly Efficient ◽  
Semiclassical Dynamics ◽  
Casscf Calculation

Semiclassical Dynamics Simulation and CASSCF Calculation for 5-Methyl Cytosine and Cytosine

2012 ◽  
Vol 28 (12) ◽  
pp. 2803-2808
Author(s):  
YUAN Shuai ◽  
◽  
◽  
MA Jing ◽  
ZHANG Wen-Ying ◽  
...  
Keyword(s):  
Dynamics Simulation ◽  
Semiclassical Dynamics ◽  
Methyl Cytosine ◽  
Casscf Calculation

scholarly journals Mechanisms of Laser-Induced Reactions of Stacked Benzene Molecules: A Semiclassical Dynamics Simulation and CASSCF Calculation

2014 ◽  
Vol 2014 ◽  
pp. 1-11
Author(s):  
Kunxian Shu ◽  
Jie Zhao ◽  
Shuai Yuan ◽  
Yusheng Dou ◽  
Glenn V. Lo
Keyword(s):  
Ground State ◽  
Bond Cleavage ◽  
Laser Pulses ◽  
Ultrashort Laser Pulses ◽  
Dynamics Simulation ◽  
Covalent Bonds ◽  
Semiclassical Dynamics ◽  
Ultrashort Laser ◽  
Electronic Ground ◽  
Casscf Calculation

The response to ultrashort laser pulses of two stacked benzene molecules has been studied by semiclassical dynamics simulation; two typical pathways were found following excitation of one of the benzene molecules by a 25 fs (FWHM), 4.7 eV photon. With a fluence of 40.49 J/m2, the stacked molecules form a cyclobutane benzene dimer; the formation of the two covalent bonds linking two benzenes occurs asynchronously after the excimer decays to electronic ground state. With a fluence of 43.26 J/m2, only one bond is formed, which breaks about 50 fs after formation, followed by separation into the two molecules. The deformation of benzene ring is found to play an important role in the bond cleavage.

scholarly journals A Photophysical Deactivation Channel of Laser-Excited TATB Based on Semiclassical Dynamics Simulation and TD-DFT Calculation

Molecules ◽  
2018 ◽  
Vol 23 (7) ◽  
pp. 1593
Author(s):  
Wenying Zhang ◽  
Jian Sang ◽  
Jie Cheng ◽  
Siyu Ge ◽  
Shuai Yuan ◽  
...  
Keyword(s):  
Dft Calculation ◽  
Dynamics Simulation ◽  
Semiclassical Dynamics ◽  
Td Dft

scholarly journals Effect of Initial Orientation on the Laser-Induced Cycloaddition Reaction of Benzene and Ethylene

2014 ◽  
Vol 2014 ◽  
pp. 1-10
Author(s):  
Shuai Yuan ◽  
Huiling Hong ◽  
Gang Wang ◽  
Wenying Zhang ◽  
Weifeng Wu ◽  
...  
Keyword(s):  
Laser Excitation ◽  
Cycloaddition Reaction ◽  
Benzene Molecule ◽  
Dynamics Simulation ◽  
Hexagonal Prism ◽  
Complete Active Space ◽  
Consistent Field ◽  
Semiclassical Dynamics ◽  
Self Consistent ◽  
Self Consistent Field

The [2 + 2] photocycloaddition reaction of benzene and ethylene was investigated by semiclassical dynamics simulation and complete active space self-consistent field (CASSCF)ab initiocalculations. Following laser excitation of the benzene molecule, two mechanisms were observed depending on the location of the second C of ethylene in relation to the hexagonal prism space defined by the first C and the plane of the benzene ring. Synchronous formation of two bonds was observed when the second C is outside the prism space; an asynchronous mechanism is observed otherwise. Charge transfer was observed only in the asynchronous mechanism; CASSCF calculations suggest that the asynchronous mechanism involves a barrierless path from the Frank-Condon point to a conical intersection, while the synchronous mechanism involves 0.8 eV barrier. These results are consistent with a higher quantum yield observed in the simulations for the asynchronous pathway.

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.

A semiclassical dynamics simulation for a long-lived excimer state of π-stacked adenines

2011 ◽  
Vol 506 (4-6) ◽  
pp. 303-308 ◽  
Author(s):  
Wenying Zhang ◽  
Shuai Yuan ◽  
Zhijin Wang ◽  
Zhiming Qi ◽  
Jianshe Zhao ◽  
...  
Keyword(s):  
Dynamics Simulation ◽  
Semiclassical Dynamics

Laser-induced nonthermal fragmentation of C60studied by semiclassical dynamics simulation

2009 ◽  
Vol 107 (19) ◽  
pp. 2039-2044 ◽  
Author(s):  
Hongjian Li ◽  
Hong Tang ◽  
Yusheng Dou
Keyword(s):  
Dynamics Simulation ◽  
Semiclassical Dynamics
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