The interplay between neutral exciton and charge transfer states in single-strand polyadenine: a quantum dynamical investigation

2013 ◽  
Vol 12 (8) ◽  
pp. 1527 ◽  
Author(s):  
Fabrizio Santoro ◽  
Roberto Improta ◽  
Francisco Avila ◽  
Mireia Segado ◽  
Alessandro Lami
Keyword(s):  
Charge Transfer ◽  
Single Strand ◽  
Quantum Dynamical

Quantum Dynamics of Exciton Transport and Dissociation in Multichromophoric Systems

2021 ◽  
Vol 72 (1) ◽  
pp. 591-616 ◽  
Author(s):  
Wjatscheslaw Popp ◽  
Dominik Brey ◽  
Robert Binder ◽  
Irene Burghardt
Keyword(s):  
Charge Transfer ◽  
Quantum Dynamics ◽  
Low Frequency ◽  
Functional Materials ◽  
Phonon Modes ◽  
Quantum Dynamical ◽  
Exciton Migration ◽  
Exciton Transport ◽  
Charge Transfer Excitons ◽  
Vibronic Couplings

Due to the subtle interplay of site-to-site electronic couplings, exciton delocalization, nonadiabatic effects, and vibronic couplings, quantum dynamical studies are needed to elucidate the details of ultrafast photoinduced energy and charge transfer events in organic multichromophoric systems. In this vein, we review an approach that combines first-principles parameterized lattice Hamiltonians with accurate quantum dynamical simulations using advanced multiconfigurational methods. Focusing on the elementary transfer steps in organic functional materials, we address coherent exciton migration and creation of charge transfer excitons in homopolymers, notably representative of the poly(3-hexylthiophene) material, as well as exciton dissociation at polymer:fullerene heterojunctions. We emphasize the role of coherent transfer, trapping effects due to high-frequency phonon modes, and thermal activation due to low-frequency soft modes that drive a diffusive dynamics.

Laser-induced charge transfer and photodesorption of Cs at Cu(111): quantum dynamical model simulations

2007 ◽  
Vol 88 (3) ◽  
pp. 535-546 ◽  
Author(s):  
D. Kröner ◽  
T. Klamroth ◽  
M. Nest ◽  
P. Saalfrank
Keyword(s):  
Charge Transfer ◽  
Dynamical Model ◽  
Model Simulations ◽  
Quantum Dynamical ◽  
Induced Charge

Photoinduced long-lived charge transfer excited states in AT-DNA strands

2016 ◽  
Vol 18 (31) ◽  
pp. 21241-21245 ◽  
Author(s):  
Lara Martinez-Fernandez ◽  
Yuyuan Zhang ◽  
Kimberly de La Harpe ◽  
Ashley A. Beckstead ◽  
Bern Kohler ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Electronic State ◽  
Excited States ◽  
Ir Spectrum ◽  
Excited Electronic State ◽  
Single Strand ◽  
Dna Strands ◽  
A Charge ◽  
First Time

The IR spectrum of a charge transfer (CT) excited electronic state in DNA has been computed for the first time, enabling assignment of the long-lived component of the transient IR spectrum of a d(AT)9 single strand to an A → T CT state.

Coherent Charge Transfer Exciton Formation in Regioregular P3HT: A Quantum Dynamical Study

2019 ◽  
Vol 10 (12) ◽  
pp. 3326-3332 ◽  
Author(s):  
Wjatscheslaw Popp ◽  
Matthias Polkehn ◽  
Robert Binder ◽  
Irene Burghardt
Keyword(s):  
Charge Transfer ◽  
Dynamical Study ◽  
Quantum Dynamical

Study of charge transfer in FeTi

1983 ◽  
Vol 41 ◽  
pp. 296-297
Author(s):  
J. Taft∅
Keyword(s):  
Charge Transfer ◽  
Charge Distribution ◽  
Electron Scattering ◽  
Periodic System ◽  
Electron Distribution ◽  
Scattering Amplitude ◽  
Transition Elements ◽  
Hartree Fock ◽  
Cscl Structure ◽  
The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

Direct imaging of charge transfer

1996 ◽  
Vol 54 ◽  
pp. 680-681
Author(s):  
Yimei Zhu ◽  
J. Tafto
Keyword(s):  
Charge Transfer ◽  
Electron Diffraction ◽  
Scattering Amplitude ◽  
High Temperature Superconductors ◽  
Charge Carriers ◽  
Image Charge ◽  
Net Charge ◽  
Long Time ◽  
Electron Holes ◽  
First Time

The electron holes confined to the CuO2-plane are the charge carriers in high-temperature superconductors, and thus, the distribution of charge plays a key role in determining their superconducting properties. While it has been known for a long time that in principle, electron diffraction at low angles is very sensitive to charge transfer, we, for the first time, show that under a proper TEM imaging condition, it is possible to directly image charge in crystals with a large unit cell. We apply this new way of studying charge distribution to the technologically important Bi2Sr2Ca1Cu2O8+δ superconductors.Charged particles interact with the electrostatic potential, and thus, for small scattering angles, the incident particle sees a nuclei that is screened by the electron cloud. Hence, the scattering amplitude mainly is determined by the net charge of the ion. Comparing with the high Z neutral Bi atom, we note that the scattering amplitude of the hole or an electron is larger at small scattering angles. This is in stark contrast to the displacements which contribute negligibly to the electron diffraction pattern at small angles because of the short g-vectors.

Efficient and stable charge transfer channels for photocatalytic water splitting activity of CdS without sacrificial agents

2020 ◽  
Vol 8 (40) ◽  
pp. 20963-20969 ◽  
Author(s):  
Wei Chen ◽  
Guo-Bo Huang ◽  
Hao Song ◽  
Jian Zhang
Keyword(s):  
Charge Transfer ◽  
Water Splitting ◽  
Photocatalytic Water Splitting ◽  
Transfer Channel ◽  
Efficient Charge ◽  
Transfer Channels

An efficient charge transfer channel for improving the photocatalytic water splitting activity and durability of CdS without sacrificial agents.

Dynamic adjustment of emission from both singlets and triplets: the role of excited state conformation relaxation and charge transfer in phenothiazine derivates

2021 ◽  
Author(s):  
Weidong Qiu ◽  
Xinyi Cai ◽  
Mengke Li ◽  
Liangying Wang ◽  
Yanmei He ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Intramolecular Charge Transfer ◽  
Dynamic Adjustment ◽  
Twisted Intramolecular Charge Transfer

Dynamic adjustment of emission behaviours by controlling the extent of twisted intramolecular charge transfer character in excited state.

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