scholarly journals Constraint Trajectory Surface-Hopping Molecular Dynamics Simulation of the Photoisomerization of Stilbene

2014 ◽  
Vol 2014 ◽  
pp. 1-18 ◽  
Author(s):  
Yibo Lei ◽  
Shaomei Wu ◽  
Chaoyuan Zhu ◽  
Zhenyi Wen ◽  
Sheng-Hsien Lin
Keyword(s):  
Molecular Dynamics ◽  
Quantum Yield ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Branching Ratio ◽  
Dynamics Simulation ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Internal Coordinates ◽  
Energy Surfaces

Combining trajectory surface hopping (TSH) method with constraint molecular dynamics, we have extended TSH method from full to flexible dimensional potential energy surfaces. Classical trajectories are carried out in Cartesian coordinates with constraints in internal coordinates, while nonadiabatic switching probabilities are calculated separately in free internal coordinates by Landau-Zener and Zhu-Nakamura formulas along the seam. Two-dimensional potential energy surfaces of groundS0and excitedS1states are constructed analytically in terms of torsion angle and one dihedral angle around the central ethylenic C=C bond, and the other internal coordinates are all fixed at configuration of the conical intersection. At this conical intersection, the branching ratio from the present simulation is 48 : 52 (33 : 67) initially starting from trans(cis)-Stilbene in comparison with experimental value 50 : 50. Quantum yield for trans-to-cis isomerization is estimated as 49% in very good agreement with experimental value of 55%, while quantum yield for cis-to-trans isomerization is estimated as 47% in comparison with experimental value of 35%.

Trajectory surface hopping molecular dynamics simulations for retinal protonated Schiff-base photoisomerization

2021 ◽  
Author(s):  
Yuxiu Liu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Schiff Base ◽  
Quantum Yield ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Potential Energy Surfaces ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Dynamics Simulations ◽  
Energy Surfaces

A global-switching trajectory surface hopping method on TDDFT potential energy surfaces has been used to simulate complex conical intersection networks and to predict photoproduct quantum yield distributions for a real RPSB system.

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

2021 ◽  
Vol 23 (9) ◽  
pp. 5236-5243
Author(s):  
Ying Hu ◽  
Chao Xu ◽  
Linfeng Ye ◽  
Feng Long Gu ◽  
Chaoyuan Zhu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Surface Hopping ◽  
Nonadiabatic Molecular Dynamics ◽  
Energy Surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

Neural networks to approach potential energy surfaces: Application to a molecular dynamics simulation

2007 ◽  
Vol 107 (11) ◽  
pp. 2120-2132 ◽  
Author(s):  
Diogo A. R. S. Latino ◽  
Filomena F. M. Freitas ◽  
João Aires-De-Sousa ◽  
Fernando M. S. Silva Fernandes
Keyword(s):  
Neural Networks ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Dynamics Simulation ◽  
Energy Surfaces

Reduced-dimensional surface hopping with offline–online computations

2021 ◽  
Author(s):  
Zachary Morrow ◽  
Hyuk-Yong Kwon ◽  
Carl Tim Kelley ◽  
Elena Jakubikova
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Molecular Dynamics Simulations ◽  
Potential Energy Surfaces ◽  
Energy Levels ◽  
Surface Hopping ◽  
Dynamics Simulations ◽  
Energy Surfaces ◽  
Nuclear Geometry ◽  
Dimensional Surface

Molecular dynamics simulations often classically evolve the nuclear geometry on adiabatic potential energy surfaces (PESs), punctuated by random hops between energy levels in regions of strong coupling, in an algorithm...

scholarly journals Photorelaxation Pathways of 4-(N,N-Dimethylamino)-4′-nitrostilbene Upon S1 Excitation Revealed by Conical Intersection and Intersystem Crossing Networks

Molecules ◽  
2020 ◽  
Vol 25 (9) ◽  
pp. 2230
Author(s):  
Ziyue He ◽  
Ruidi Xue ◽  
Yibo Lei ◽  
Le Yu ◽  
Chaoyuan Zhu
Keyword(s):  
Potential Energy Surfaces ◽  
Branching Ratio ◽  
The Other ◽  
Conical Intersection ◽  
Intersystem Crossing ◽  
Physical Insight ◽  
Quinoid Form ◽  
In Trans ◽  
Crossing Networks ◽  
Energy Surfaces

Multi-state n-electron valence state second order perturbation theory (MS-NEVPT2) was utilized to reveal the photorelaxation pathways of 4-(N,N-dimethylamino)-4′-nitrostilbene (DANS) upon S1 excitation. Within the interwoven networks of five S1/S0 and three T2/T1 conical intersections (CIs), and three S1/T2, one S1/T1 and one S0/T1 intersystem crossings (ISCs), those competing nonadiabatic decay pathways play different roles in trans-to-cis and cis-to-trans processes, respectively. After being excited to the Franck–Condon (FC) region of the S1 state, trans-S1-FC firstly encounters an ultrafast conversion to quinoid form. Subsequently, the relaxation mainly proceeds along the triplet pathway, trans-S1-FC → ISC-S1/T2-trans → CI-T2/T1-trans → ISC-S0/T1-twist → trans- or cis-S0. The singlet relaxation pathway mediated by CI-S1/S0-twist-c is hindered by the prominent energy barrier on S1 surface and by the reason that CI-S1/S0-trans and CI-S1/S0-twist-t are both not energetically accessible upon S1 excitation. On the other hand, the cis-S1-FC lies at the top of steeply decreasing potential energy surfaces (PESs) towards the CI-S1/S0-twist-c and CI-S1/S0-DHP regions; therefore, the initial twisting directions of DN and DAP moieties determine the branching ratio between αC=C twisting (cis-S1-FC → CI-S1/S0-twist-c → trans- or cis-S0) and DHP formation relaxation pathways (cis-S1-FC → CI-S1/S0-DHP → DHP-S0) on the S1 surface. Moreover, the DHP formation could also take place via the triplet relaxation pathway, cis-S1-FC → ISC-S1/T1-cis → DHP-T1 → DHP-S0, however, which may be hindered by insufficient spin-orbit coupling (SOC) strength. The other triplet pathways for cis-S1-FC mediated by ISC-S1/T2-cis are negligible due to the energy or geometry incompatibility of possible consecutive stepwise S1 → T2 → T1 or S1 → T2 → S1 processes. The present study reveals photoisomerization dynamic pathways via conical intersection and intersystem crossing networks and provides nice physical insight into experimental investigation of DANS.

scholarly journals Insights into the Photodecomposition of Azidomethyl Methyl Sulfide: A S2/S1 Conical Intersection on Nitrene Potential Energy Surfaces Leading to the Formation of S-Methyl-N-sulfenylmethanimine

2020 ◽  
Vol 124 (10) ◽  
pp. 1911-1921 ◽  
Author(s):  
Manuel Algarra ◽  
Juan Soto ◽  
Luis Pinto da Silva ◽  
M. Soledad Pino-González ◽  
J. Enrique Rodríguez-Borges ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Conical Intersection ◽  
Methyl Sulfide ◽  
Energy Surfaces
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