Solvent electronic polarization effects on a charge transfer excitation studied by the mean-field QM/MM method

2015 ◽  
Author(s):  
Hiroshi Nakano
Keyword(s):  
Charge Transfer ◽  
Mean Field ◽  
Electronic Polarization ◽  
Polarization Effects ◽  
Charge Transfer Excitation ◽  
The Mean ◽  
A Charge

THEORY OF PHOTOINDUCED PHASE TRANSITION IN THE QUASI-ONE-DIMENSIONAL CHARGE TRANSFER COMPOUND TTF-CA

2001 ◽  
Vol 15 (28n30) ◽  
pp. 3714-3717 ◽  
Author(s):  
P. HUAI ◽  
K. NASU
Keyword(s):  
Phase Transition ◽  
Charge Transfer ◽  
Mean Field ◽  
Lattice Relaxation ◽  
Coulomb Interactions ◽  
Single Charge ◽  
One Dimensional ◽  
The Mean ◽  
A Charge ◽  
Franck Condon

We theoretically study the photoinduced ionic→neutral phase transition in the quasi-one-dimensional molecular crystal TTF-CA. Our theoretical model includes strong intra-chain Coulomb interactions as well as very weak inter-chain interactions. Within the mean-field picture, we investigate the nonlinear lattice relaxation of a charge transfer exciton, and clarify the adiabatic path from its Franck-Condon state to a macroscopic neutral domain. It is found that the lowest state of such a single charge transfer exciton can not relax down to the neutral domain straightly, but a large excess energy is necessary so that it can overcome a high barrier. The aggregation of two identically shaped neutral domains is also discussed.

Polarization and momentum dependence of a charge-transfer excitation inNd2CuO4

2000 ◽  
Vol 61 (3) ◽  
pp. 1836-1840 ◽  
Author(s):  
K. Hämäläinen ◽  
J. P. Hill ◽  
S. Huotari ◽  
C.-C. Kao ◽  
L. E. Berman ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Momentum Dependence ◽  
Charge Transfer Excitation ◽  
A Charge

FRÖHLICH'S ONE-DIMENSIONAL SUPERCONDUCTOR WITH PARA-FERMI STATISTICS

1994 ◽  
Vol 08 (19) ◽  
pp. 1195-1200 ◽  
Author(s):  
V. L. SAFONOV ◽  
A. V. ROZHKOV
Keyword(s):  
Density Wave ◽  
Mean Field ◽  
Field Approximation ◽  
Mean Field Approximation ◽  
Wave State ◽  
One Dimensional ◽  
Fermi Statistics ◽  
The Mean ◽  
A Charge ◽  
Dimensional Crystal

The hypothesis that conduction electrons in a one-dimensional crystal obey para-Fermi statistics is discussed. Thermal properties of Fröhlich's model in the mean-field approximation are calculated within the framework of this hypothesis. It is shown that the temperature of the phase transition to a charge density wave state is greater in a system with parastatistics.

Extension of the spectral responsivity of the photocurrent in solution-processed small molecule composite via a charge transfer excitation

2011 ◽  
Vol 99 (16) ◽  
pp. 163306 ◽  
Author(s):  
Gerardo Hernandez-Sosa ◽  
Minghong Tong ◽  
Nelson E. Coates ◽  
Sebastian Valouch ◽  
Daniel Moses
Keyword(s):  
Charge Transfer ◽  
Small Molecule ◽  
Spectral Responsivity ◽  
Solution Processed ◽  
Charge Transfer Excitation ◽  
A Charge

scholarly journals Magnetization of Rare Earth Materials

1974 ◽  
Vol 27 (1) ◽  
pp. 139 ◽  
Author(s):  
AM Stewart
Keyword(s):  
Rare Earth ◽  
Crystal Field ◽  
Conduction Electron ◽  
Mean Field ◽  
Exchange Interactions ◽  
Field Approximation ◽  
Mean Field Approximation ◽  
Polarization Effects ◽  
Formal Procedure ◽  
The Mean

The formal procedure is demonstrated for calculating the magnetization of a rare earth material, in the mean field approximation, at arbitrary fields and temperatures when account is taken of crystal-field splittings, interionic exchange interactions and conduction electron polarization effects.

scholarly journals Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support

2019 ◽  
Vol 123 (9) ◽  
pp. 5495-5506 ◽  
Author(s):  
Su-Hyun Yoo ◽  
Niklas Siemer ◽  
Mira Todorova ◽  
Dominik Marx ◽  
Jörg Neugebauer
Keyword(s):  
Charge Transfer ◽  
Electronic Polarization ◽  
Polarization Effects ◽  
Titania Support
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