scholarly journals Non-adiabatic dynamics around a conical intersection with surface-hopping coupled coherent states

2016 ◽  
Vol 144 (23) ◽  
pp. 234108 ◽  
Author(s):  
Alexander Humeniuk ◽  
Roland Mitrić
Keyword(s):  
Coherent States ◽  
Conical Intersection ◽  
Surface Hopping ◽  
Adiabatic Dynamics

scholarly journals Nonadiabatic dynamics with quantum nuclei: simulating charge transfer with ring polymer surface hopping

2020 ◽  
Vol 221 ◽  
pp. 501-525 ◽  
Author(s):  
Soumya Ghosh ◽  
Samuele Giannini ◽  
Kevin Lively ◽  
Jochen Blumberger
Keyword(s):  
Charge Transfer ◽  
Polymer Surface ◽  
Nonadiabatic Dynamics ◽  
Surface Hopping ◽  
Different Temperatures ◽  
Ring Polymer ◽  
Adiabatic Dynamics

Exploring effects of quantizing nuclei in non-adiabatic dynamics for simulating charge transfer in a dimer of “ethylene-like-molecules” at different temperatures.

scholarly journals Insights into the deactivation of 5-bromouracil after ultraviolet excitation

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160202 ◽  
Author(s):  
Francesca Peccati ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Surface Hopping ◽  
Ultraviolet Excitation ◽  
Quantum Chemistry Calculations ◽  
Electronic Structure Methods ◽  
Dna Strands ◽  
Potential Applications ◽  
Adiabatic Dynamics ◽  
Dynamics Simulations

5-Bromouracil is a nucleobase analogue that can replace thymine in DNA strands and acts as a strong radiosensitizer, with potential applications in molecular biology and cancer therapy. Here, the deactivation of 5-bromouracil after ultraviolet irradiation is investigated in the singlet and triplet manifold by accurate quantum chemistry calculations and non-adiabatic dynamics simulations. It is found that, after irradiation to the bright ππ * state, three main relaxation pathways are, in principle, possible: relaxation back to the ground state, intersystem crossing (ISC) and C–Br photodissociation. Based on accurate MS-CASPT2 optimizations, we propose that ground-state relaxation should be the predominant deactivation pathway in the gas phase. We then employ different electronic structure methods to assess their suitability to carry out excited-state dynamics simulations. MRCIS (multi-reference configuration interaction including single excitations) was used in surface hopping simulations to compute the ultrafast ISC dynamics, which mostly involves the 1 n O π * and 3 ππ * states. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

Mixed state `on the fly' non-adiabatic dynamics: the role of the conical intersection topology

1998 ◽  
Vol 292 (3) ◽  
pp. 259-266 ◽  
Author(s):  
Stéphane Klein ◽  
Michael J. Bearpark ◽  
Barry R. Smith ◽  
Michael A. Robb ◽  
Massimo Olivucci ◽  
...  
Keyword(s):  
Mixed State ◽  
Conical Intersection ◽  
Adiabatic Dynamics

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%.

Non-adiabatic dynamics simulation exploration of the wavelength-dependent photoinduced relaxation mechanism of trans-N-1-methyl-2-(tolylazo) imidazole in the gas phase

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64323-64331 ◽  
Author(s):  
Li Zhao ◽  
Pan-Wang Zhou ◽  
Guang-Jiu Zhao
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Excited States ◽  
Relaxation Mechanism ◽  
Dynamics Simulation ◽  
Relaxation Dynamics ◽  
Surface Hopping ◽  
Electronic Excited States ◽  
Comprehensive Picture ◽  
Adiabatic Dynamics

A comprehensive picture of the photoinduced non-adiabatic relaxation dynamics of trans-N-1-methyl-2-(tolylazo) imidazole (trans-MTAI) in different electronic excited states has been revealed using the on-the-fly surface hopping method at the ab initio CASSCF level.

Ultrafast imaging of laser-controlled non-adiabatic dynamics in NO2 from time-resolved photoelectron emission

2019 ◽  
Vol 21 (19) ◽  
pp. 10038-10051 ◽  
Author(s):  
Maria Richter ◽  
Jesús González-Vázquez ◽  
Zdeněk Mašín ◽  
Danilo S. Brambila ◽  
Alex G. Harvey ◽  
...  
Keyword(s):  
Conical Intersection ◽  
Photoelectron Emission ◽  
Time Resolved ◽  
Ultrafast Imaging ◽  
Adiabatic Dynamics

Imaging and controlling the ultrafast conical intersection dynamics in NO2 using the latest advances in attosecond and light-synthesizer technology.

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