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Resonance Structures and Electron Density Analysis

Angewandte Chemie International Edition, 2009
In perfect resonance: The electron density distribution is typically used to analyze chemical bonding, even if strong electron delocalization occurs. The electron densities and electric potentials of picoline and the picolyl anion (see picture) have been analyzed and a detailed description of picolyl lithium complexes has been derived. The next goal is
Piero Macchi, Macchi, Piero
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Aromaticity and Electron Density of Hypericin

Journal of Natural Products, 2019
The influence of the substituents on the geometry of the central ring system of hypericin has been analyzed. Substitution that causes flattening of the hypericin central rings is connected with introducing the aromatic character of the empty rings. All the hypericin rings have an aromatic character illustrated by the Harmonic Oscillator Measure of ...
Sebastian Szymanski, Irena Majerz
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From molecular electron density to electron momentum density

Physical Review A, 1984
The scope of the quasiclassical procedure previously used by us for estimating atomic-electron momentum densities exclusively from the knowledge of electron densities has been extended to diatomic molecules. This procedure yields spherically averaged molecular-electron momentum density from which the corresponding Compton profile and expectation values
Rajeev K. Pathak, Shridhar P. Gejji, Shridhar R. Gadre   +2 more
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Electron Density Analysis

2013
The representation of matter at an atomic or a subatomic level has been a permanent concern since antiquity. Such a description is necessary to understand the structure and properties of chemical systems. For a long time, it relied on speculations rather than on experimental facts.
B Silvi, R J Gillespie, C Gatti
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Upper bounds to the electron-electron coalescence density in terms of the one-electron density function

Physical Review A, 1994
An expression that allows one to evaluate the electron-electron coalescence density in terms of the one-electron density function at the Hartree-Fock level is derived. Then it is shown, by calculation with highly accurate wave functions of He-like ions, that this expression represents a simple and accurate upper bound to the electron-electron ...
, Ugalde, , Sarasola
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Electron density of states of CdTe

Physical Review B, 1991
We present bremsstrahlung-isochromat-spectroscopy and synchrotron-radiation photoemission-spectroscopy studies of CdTe single crystals cleaved in situ. The photoemission data, and empirical-pseudopotential calculations of the band structure, were used to reevaluate the position of valence and core spectral features.
, Wall, , Gao, , Raisanen, , Franciosi, , Chelikowsky   +4 more
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Low-density electron liquid

Physical Review B, 1990
We present an exchange-antisymmetric calculation of the particle-hole interaction in the low-density electron liquid. Long-range screening of the Coulomb interaction is incorporated in a self-consistent manner, and we discuss the general method of incorporating screening, both long range and short range, within this framework.
, Ainsworth, , Green, , Pines
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Role of electron–electron coalescence density in density functional theory

International Journal of Quantum Chemistry, 2001
AbstractAn expression for the evaluation of electron–electron coalescence density as a functional of the density for any electron system is proposed. The formula, clarifies previously advanced upper bounds for this quantity and provides a method to independently estimate the system‐averaged on‐top exchange–correlation hole. The relationship with the on‐
E. Valderrama, J. M. Ugalde
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The Bonding Electron Density in Aluminum

Science, 2011
A combination of microscopy and first-principle calculations is used to study the bonding charge density in aluminum.
Philip N H, Nakashima, Andrew E, Smith, Joanne, Etheridge, Barrington C, Muddle   +3 more
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Interpretation of electron density maps

1985
Publisher Summary This chapter presents the indications and strategies for interpretation of protein maps at lower resolution or with less accurate phasing. The resolution level around 5–6 A is one of the traditional milestones in the solution of a protein structure: it is a low point in most radial distributions of diffraction intensity, it is ...
J S, Richardson, D C, Richardson
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