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 Simple Flux-Side Formulation of State-Resolved Thermal Reaction Rates for Ring-Polymer Surface Hopping

2019 ◽  
Vol 123 (13) ◽  
pp. 3013-3020 ◽  
Author(s):  
Xuecheng Tao ◽  
Philip Shushkov ◽  
Thomas F. Miller
Keyword(s):  
Polymer Surface ◽  
Reaction Rates ◽  
Thermal Reaction ◽  
Surface Hopping ◽  
Ring Polymer

scholarly journals Multi-configurational Ehrenfest simulations of ultrafast nonadiabatic dynamics in a charge-transfer complex

2018 ◽  
Vol 149 (24) ◽  
pp. 244107 ◽  
Author(s):  
Tianji Ma ◽  
Matteo Bonfanti ◽  
Pierre Eisenbrandt ◽  
Rocco Martinazzo ◽  
Irene Burghardt
Keyword(s):  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Nonadiabatic Dynamics ◽  
A Charge

Optical Study of the Fe3+-Related Emission at 0.5 eV in InP:Fe

1992 ◽  
Vol 262 ◽  
Author(s):  
Klaus Pressel ◽  
G. Bohnert ◽  
A. Dörnen ◽  
K. Thonke
Keyword(s):  
Fourier Transform ◽  
Fine Structure ◽  
Charge Transfer ◽  
Transfer Process ◽  
Decay Time ◽  
Optical Study ◽  
Charge Transfer Process ◽  
Excitation Mechanism ◽  
Different Temperatures ◽  
A Charge

ABSTRACTThe 0.5 eV (2.5 μm 4000 cm1) emission band in InP has been studied by optical spectroscopy. By the use of Fourier-transform-infrared photoluminescence we have been able to observe at least a three-fold fine structure in the zero-phonon transitions at ∼ 4300 cm−1 which are studied at different temperatures. Based on the fine structure and the long decay time of 1.1 ms we ascribe the 0.5 eV emission to the 4T1 → 6A1 spin-flip transition of Fe3+. The excitation spectrum of this Fe3+-related emission shows a characteristic fine structure at ∼ 1.13 eV which belongs to a charge-transfer process of the type: Fe3+ + hv (1.13 eV) → [Fe2+, bound hole]. We discuss the excitation mechanism of the 0.5 eV emission by charge-transfer states and compare the results with an emission at 3057 cm1 in GaAs, which we attribute to the same Fe3+ transition (decay time: 1.9 ms).

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

2013 ◽  
Vol 138 (18) ◽  
pp. 184112 ◽  
Author(s):  
Basile F. E. Curchod ◽  
Ivano Tavernelli
Keyword(s):  
Nonadiabatic Dynamics ◽  
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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