A quasiclassical, surface hopping trajectory study of the reaction Na(2P)+HCl→NaCl+H(2S)

1990 ◽  
Vol 93 (11) ◽  
pp. 8073-8080 ◽  
Author(s):  
Charles W. Eaker
Keyword(s):  
Surface Hopping

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.

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.

New energy-based decoherence correction approaches for trajectory surface hopping

2020 ◽  
Vol 33 (5) ◽  
pp. 603-612
Author(s):  
Bing-yang Xiao ◽  
Jia-bo Xu ◽  
Lin-jun Wang
Keyword(s):  
Surface Hopping ◽  
New Energy

Time-Resolved Femtosecond Photoelectron Spectroscopy by Field-Induced Surface Hopping

2011 ◽  
Vol 115 (16) ◽  
pp. 3755-3765 ◽  
Author(s):  
Roland Mitrić ◽  
Jens Petersen ◽  
Matthias Wohlgemuth ◽  
Ute Werner ◽  
Vlasta Bonačić-Koutecký ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Time Resolved ◽  
Surface Hopping

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’.

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