Electrostatic Potential of Free Molecules Derived from Electron Diffraction Results

1981 ◽  
pp. 93-121 ◽  
Author(s):  
M. Fink ◽  
R. A. Bonham
Keyword(s):  
Electron Diffraction ◽  
Electrostatic Potential ◽  
Free Molecules

The quantitative analysis of electrostatic potential and study of chemical bonding by electron diffraction structure analysis

2003 ◽  
Vol 218 (4) ◽  
Author(s):  
A. S. Avilov
Keyword(s):  
Quantitative Analysis ◽  
Electron Diffraction ◽  
Structure Analysis ◽  
Electrostatic Potential ◽  
Chemical Bonding ◽  
Quantitative Data ◽  
Topological Analysis ◽  
Diffraction Structure ◽  
Academy Of Sciences ◽  
Electron Diffractometry

AbstractThe development of the electron diffractometry methods jointly the analytical methods of electrostatic potential (ESP) reconstruction and its topological analysis allowd one to proceed to the quality new level of electron diffraction structure analysis (EDSA): investigation inner crystalline electrostatic field, which knowledge permitts to study the relation of the atomic structure with physical properties of crystals. The review of the last achivements in this direction, obtained in the Institute of Crystallography of Russian Academy of Sciences, in which EDSA method was discovered, is done. The possibility of the EDSA method to solve precise problems of quantitative analysis of the electrostatic potential is shown on the examples of investigations of the ESP distributions and chemical bonding in crystals with NaCl-type structure and covalent crystal Ge. It is also shown that quantitative data on the potential distribution considerably enlarge conceptions on the nature of interatomic and inetrmolecular interactions in crystals.

Molecular Structure of Free Molecules of the Fullerene C70from Gas-Phase Electron Diffraction

1997 ◽  
Vol 119 (23) ◽  
pp. 5314-5320 ◽  
Author(s):  
Kenneth Hedberg ◽  
Lise Hedberg ◽  
Michael Bühl ◽  
Donald S. Bethune ◽  
C. A. Brown ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Free Molecules ◽  
Gas Phase Electron Diffraction

X-ray and Electron Diffraction Study of MgO

1998 ◽  
Vol 54 (1) ◽  
pp. 8-17 ◽  
Author(s):  
V. G. Tsirelson ◽  
A. S. Avilov ◽  
Yu. A. Abramov ◽  
E. L. Belokoneva ◽  
R. Kitaneh ◽  
...  
Keyword(s):  
Electron Diffraction ◽  
Electron Density ◽  
Electrostatic Potential ◽  
Structural Model ◽  
Topological Analysis ◽  
High Energy ◽  
Close Packing ◽  
Electron Diffraction Data ◽  
X Ray ◽  
Hartree Fock

Precise X-ray and high-energy transmission electron diffraction methods were used for the study of electron density and electrostatic potential in MgO crystals. The structure amplitudes were determined and their accuracy estimated using ab initio Hartree–Fock structure amplitudes as criteria. The electrostatic potential distributions, reconstructed using Fourier series from both X-ray and electron diffraction data, are in satisfactory mutual agreement and are similar to the theory. They, however, suffer from restricted experimental resolution and, therefore, the reconstruction of the electrostatic potential via an analytical structural model is preferable. The κ model of electron density was adjusted to X-ray experimental structure amplitudes and those calculated by the Hartree–Fock method. The electrostatic potential, deformation electron density and the Laplacian of the electron density were calculated with this model. The critical points in both experimental and theoretical model electron densities were found and compared with those for procrystals from spherical atoms and ions. A disagreement concerning the type of critical point at (1\over 4,1\over 4,0) in the area of low, near-uniform electron density is observed. It is noted that topological analysis of the electron density in crystals can be related with a close-packing concept.

Structure Determination of Free Molecules by Electron Diffraction

1965 ◽  
Vol 4 (10) ◽  
pp. 819-829 ◽  
Author(s):  
A. Almenningen ◽  
O. Bastiansen ◽  
A. Haaland ◽  
H. M. Seip
Keyword(s):  
Electron Diffraction ◽  
Structure Determination ◽  
Free Molecules
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