Assessment of density-functional models for organic molecular semiconductors: The role of Hartree–Fock exchange in charge-transfer processes

2007 ◽  
Vol 331 (2-3) ◽  
pp. 321-331 ◽  
Author(s):  
J.C. Sancho-García
Keyword(s):  
Charge Transfer ◽  
Density Functional ◽  
Hartree Fock ◽  
Transfer Processes ◽  
Functional Models ◽  
Molecular Semiconductors

Microscopic description of the fusion excitation function of 32,36S+90,94,96Zr

2020 ◽  
Vol 29 (07) ◽  
pp. 2050046
Author(s):  
M. Rashdan ◽  
T. A. Abdel-Karim
Keyword(s):  
Excitation Function ◽  
Excited States ◽  
Density Functional ◽  
Neutron Density ◽  
Energy Density Functional ◽  
Hartree Fock ◽  
Density Distributions ◽  
Text Interaction ◽  
Good Agreement

The fusion excitation function for the systems [Formula: see text]S+[Formula: see text]Zr is investigated using a microscopic internuclear potential derived from Skyrme energy density functional. The inputs in this approach are the proton and neutron density distributions of the interacting nuclei, which are derived from Skyrme–Hartree–Fock calculations. The SkM[Formula: see text] interaction is used in the calculation of the nuclear densities as well as the internuclear potential. The coupling to low lying inelastic excited states of target and projectile is considered. The role of the neutron transfer is discussed, where it is considered through the CCFULL model calculation. A good agreement with the experimental data is obtained without adjustable parameters.

Charge transfer excitation processes in analytical glow discharges – A review

2020 ◽  
Vol 35 (9) ◽  
pp. 1814-1826 ◽  
Author(s):  
Sohail Mushtaq
Keyword(s):  
Charge Transfer ◽  
Current Status ◽  
Transfer Processes ◽  
Glow Discharges ◽  
Charge Transfer Excitation ◽  
Excitation Processes

This review summarizes the current status and the latest developments in understanding the role of various charge transfer processes in analytical glow discharges.

Density functional theory for the description of charge-transfer processes at TTF/TCNQ interfaces

2012 ◽  
Vol 131 (10) ◽  
Author(s):  
Tanguy Van Regemorter ◽  
Maxime Guillaume ◽  
Gjergji Sini ◽  
John S. Sears ◽  
Victor Geskin ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Functional Theory ◽  
Transfer Processes

Charge transfer processes: the role of optimized molecular orbitals

2014 ◽  
Vol 43 (29) ◽  
pp. 11209-11215 ◽  
Author(s):  
Benjamin Meyer ◽  
Alex Domingo ◽  
Tim Krah ◽  
Vincent Robert
Keyword(s):  
Wave Function ◽  
Charge Transfer ◽  
Molecular Orbitals ◽  
Transfer Processes

The influence of the molecular orbitals on charge transfer (CT) reactions is analyzed through wave function-based calculations.

scholarly journals Band Positions of Anatase (001) and (101) Surfaces in Contact with Water from Density Functional Theory

2020 ◽  
Author(s):  
Julian Geiger ◽  
Michiel Sprik ◽  
Matthias May
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Surface Chemistry ◽  
Density Functional ◽  
Surface States ◽  
Adsorbed Water ◽  
Intermediate Water ◽  
Functional Theory ◽  
Degree Of Dissociation ◽  
Transfer Processes

Titanium dioxide in the anatase configuration plays an increasingly important role for photo(electro)catalytic applications due to its superior electronic properties when compared to rutile. In aqueous environments, the surface chemistry and energetic band positions upon contact with water determine charge-transfer processes over solid--solid or solid--electrolyte interfaces. Here, we study the interaction of anatase (001) and (101) surfaces with water and the resulting energetic alignment by means of hybrid density functional theory. While the alignment of band positions favours charge-transfer processes between the two facets for the pristine surfaces, we find the magnitude of this underlying driving force to crucially depend on water coverage and degree of dissociation. It can be largely alleviated for intermediate water coverages. Surface states and their passivation by dissociatively adsorbed water play an important role here. Our results suggest that anatase band positions can be controlled over a range of almost one eV via its surface chemistry.

scholarly journals On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations.

2021 ◽  
Author(s):  
Andrés Henao Aristizàbal ◽  
Yomna Gohar ◽  
René Whilhelm ◽  
Thomas D. Kühne
Keyword(s):  
Hydrogen Bond ◽  
Free Energy ◽  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Alder Reaction ◽  
Free Energy Calculations ◽  
Diels Alder ◽  
Diels Alder Reaction

Accelerated chemistry at the interface with water has received increasing attention. The mechanisms behind the enhanced reactivity On-Water are not yet clear. In this work we use a Langevin scheme in the spirit of second generation Car-Parrinello to accelerate the second-order density functional Tight-Binding (DFTB2) method in order to investigate the free energy of two Diels-Alder reaction On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate. The only difference between the reactants is the substitution of a carbonyl oxygen for a thiocarbonyl sulfur, making possible the distinction between them as strong and weak hydrogen-bond acceptors. We find a different mechanism for the reaction during the transition states and uncover the role of hydrogen bonds along with the reaction path. Our results suggest that acceleration of Diels-Alder reactions do not arise from an increased number of hydrogen bonds at the transition state and charge transfer plays a significant role. However, the presence of water and hydrogen-bonds is determinant for the catalysis of these reactions.

Formation of charge transfer complex between metalloporphyrins and aromatic solvents in tetrahydrofuran media: A density functional study

2019 ◽  
Vol 23 (10) ◽  
pp. 1149-1157 ◽  
Author(s):  
Somnath Chowdhury ◽  
Prajna Mukherjee ◽  
Monoj Das ◽  
Bikash C. Gupta
Keyword(s):  
Charge Transfer ◽  
Hybrid System ◽  
Energy Minimization ◽  
Density Functional ◽  
Charge Transfer Complex ◽  
Functional Study ◽  
Aromatic Solvents ◽  
Ct Complexes ◽  
Formation Of Complexes

We have investigated the possible formation of charge transfer (CT) complexes of metallotetraphenylporphyrins (MTPhP with M = Mn, Fe, Co, Ni and Cu) and metallooctaethylporphyrins (MOEtP with M = Mn, Fe, Co, Ni, Cu and Zn) with the aromatic solvents, namely benzene, chlorobenzene, benzonitrile and toluene, respectively, in the tetrahydrofuran (THF) media. We have carried out energy minimization calculations of the hybrid systems (metalloporphyrins and aromatic solvents) in 1:1 and 1:2 stoichiometry in presence of THF media. We have analyzed the role of metal present in the metalloporphyrin in the formation of complexes for both 1:1 and 1:2 stoichiometry. Our analysis reveals that the MTPhP-solvent hybrid system is more stable compared to the MOEtP-solvent hybrid system.

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