Role of Electron Localization in Intense-Field Molecular Ionization

1995 ◽  
Vol 75 (15) ◽  
pp. 2819-2822 ◽  
Author(s):  
Tamar Seideman ◽  
M. Yu. Ivanov ◽  
P. B. Corkum
Keyword(s):  
Electron Localization ◽  
Intense Field ◽  
Molecular Ionization

The role of the Lewis acid−base properties in the supramolecular association of 1,2,5-chalcogenadiazoles

2013 ◽  
Vol 91 (5) ◽  
pp. 338-347 ◽  
Author(s):  
Anthony F. Cozzolino ◽  
Philip J.W. Elder ◽  
Lucia Myongwon Lee ◽  
Ignacio Vargas-Baca
Keyword(s):  
Topological Analysis ◽  
Structural Features ◽  
Lewis Acidity ◽  
Electron Localization ◽  
Dispersion Forces ◽  
Acid Base ◽  
Lewis Bases ◽  
The Individual ◽  
Secondary Bonding

The secondary bonding interactions that link the supramolecular structures assembled by 1,2,5-chalcogenadiazoles were analyzed through explicit orthogonalization of molecular orbitals (NBO), topological analysis of the electron density (AIM), and the electron localization function (ELF). The results of these analyses are consistent with a bonding description that attributes important covalent and electrostatic character to these interactions. Application of these analyses to the individual molecules highlighted the structural features from which each of those contributions originates, namely the polarity and modest strength of the E–N bond. Both of these effects increase along the series S, Se, Te. Perturbations to the heterocycle electronic structure that result in a weaker and more polar E–N bond cause an increase in the Lewis acidity at the chalcogen centre, which in turn leads to stronger secondary bonding interactions with Lewis bases. Additionally, the contribution of dispersion forces is not negligible and is most important in the case of sulfur.

scholarly journals Role of electron localization in density functionals

2014 ◽  
Vol 90 (24) ◽  
Author(s):  
M. J. P. Hodgson ◽  
J. D. Ramsden ◽  
T. R. Durrant ◽  
R. W. Godby
Keyword(s):  
Electron Localization ◽  
Density Functionals

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

2011 ◽  
Vol 13 (38) ◽  
pp. 17242 ◽  
Author(s):  
Maurício J. Piotrowski ◽  
Paulo Piquini ◽  
Ladir Cândido ◽  
Juarez L. F. Da Silva
Keyword(s):  
Transition Metal ◽  
Atomic Structure ◽  
Electron Localization ◽  
Atom Clusters

Origin of high carrier concentration in amorphous wide-bandgap oxides: Role of disorder in defect formation and electron localization in In2O3−x

2020 ◽  
Vol 127 (17) ◽  
pp. 175701 ◽  
Author(s):  
J. E. Medvedeva ◽  
I. A. Zhuravlev ◽  
C. Burris ◽  
D. B. Buchholz ◽  
M. Grayson ◽  
...  
Keyword(s):  
Carrier Concentration ◽  
Defect Formation ◽  
Wide Bandgap ◽  
Electron Localization ◽  
High Carrier Concentration ◽  
High Carrier

scholarly journals Partial electron localization in a finite-size superlattice placed in an electric field

2018 ◽  
Vol 52 (4) ◽  
pp. 474
Author(s):  
K.R. Vlasov ◽  
M.A. Pyataev ◽  
A.V. Shorokhov
Keyword(s):  
Electric Field ◽  
Probability Density ◽  
Finite Size ◽  
Electron Localization ◽  
Quantitative Criterion

AbstractPartial electron localization in a finite-size superlattice placed in an electric field is considered. The role of electric field in forming of quasilocalized states is investigated. A quantitative criterion for the degree of partial localization is suggested based on analysis of maximal probability density of finding an electron at a given point. It is found that with increase in the electric field the degree of localization does not increase monotonically. Furthermore, the localization is affected stronger by the amplitude of superlattice potential than by the electric field.

Role of non-Coulombic potential curves in intense field dissociative ionization of diatomic molecules

1992 ◽  
Vol 69 (18) ◽  
pp. 2646-2649 ◽  
Author(s):  
W. T. Hill ◽  
J. Zhu ◽  
D. L. Hatten ◽  
Y. Cui ◽  
J. Goldhar ◽  
...  
Keyword(s):  
Diatomic Molecules ◽  
Dissociative Ionization ◽  
Intense Field ◽  
Potential Curves

scholarly journals The Isocyanide Complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd, Pt; X = Cl, Br) as Tectons in Crystal Engineering Involving Halogen Bonds

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 799
Author(s):  
Maria V. Kashina ◽  
Daniil M. Ivanov ◽  
Mikhail A. Kinzhalov
Keyword(s):  
Dft Calculations ◽  
Crystal Engineering ◽  
Crystal Packing ◽  
Noncovalent Interactions ◽  
Topological Analysis ◽  
Electron Localization ◽  
Halogen Bonds ◽  
Isocyanide Ligands ◽  
1D Chains

The isocyanide complexes cis-[MCl2(CNC6H4-4-X)2] (M = Pd; X = Cl, Br; M = Pt; X = Br) form isomorphous crystal structures exhibiting the Cl/Br and Pd/Pt exchanges featuring 1D chains upon crystallisation. Crystal packing is supported by the C–X···X–C halogen bonds (HaBs), C–H···X–C hydrogen bonds (HB), X···M semicoordination, and C···C contacts between the C atoms of aryl isocyanide ligands. The results of DFT calculations and topological analysis indicate that all the above contact types belong to attractive noncovalent interactions. A projection of the electron localization function (ELF) and an inspection of the electron density (ED) and the electrostatic potential (ESP) reveal the amphiphilic nature of X atoms playing the role of HaB donors, HaB and HB acceptors, and a nucleophilic partner in X···M semicoordination.

scholarly journals Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking

2017 ◽  
Vol 118 (23) ◽  
Author(s):  
Amrita Bhattacharya ◽  
Christian Carbogno ◽  
Bodo Böhme ◽  
Michael Baitinger ◽  
Yuri Grin ◽  
...  
Keyword(s):  
Symmetry Breaking ◽  
Electron Localization

scholarly journals "RARE" FLUCTUATION EFFECTS IN THE ANDERSON MODEL OF LOCALIZATION

2012 ◽  
Vol 11 ◽  
pp. 79-89 ◽  
Author(s):  
R.N. BHATT ◽  
S. JOHRI
Keyword(s):  
Anderson Model ◽  
Condensed Matter ◽  
Anomalous Behavior ◽  
Original Model ◽  
Electron Localization ◽  
Substantial Fraction ◽  
Resonant States ◽  
Fluctuation Effects ◽  
Lifshitz Tail

We discuss the role of rare fluctuation effects in quantum condensed matter systems. In particular, we present recent numerical results of the effect of resonant states in Anderson's original model of electron localization. We find that such resonances give rise to anomalous behavior of eigenstates not just far in the Lifshitz tail, but rather for a substantial fraction of eigenstates, especially for intermediate disorder. The anomalous behavior includes non-analyticity in various properties as a characteristic. The effect of dimensionality on the singularity, which is present in all dimensions, is described, and the behavior for bounded and unbounded disorder is contrasted.

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