Electrostatic potential above the (100) surface plane of a face-centred cubic ionic crystal with a continuous three-dimensional electron charge density distribution

1984 ◽  
Vol 80 (6) ◽  
pp. 681 ◽  
Author(s):  
A. Ben-Ephraim ◽  
M. Folman
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Electrostatic Potential ◽  
Ionic Crystal ◽  
Three Dimensional ◽  
Electron Charge ◽  
Dimensional Electron ◽  
Charge Density Distribution ◽  
Electron Charge Density ◽  
Surface Plane

X-Ray Electron Charge Density Distribution in Silicon

1986 ◽  
Vol 137 (2) ◽  
pp. 441-447 ◽  
Author(s):  
U. Pietsch ◽  
V. G. Tsirelson ◽  
R. P. Ozerov
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Electron Charge ◽  
Charge Density Distribution ◽  
Electron Charge Density ◽  
X Ray

scholarly journals The electron charge density distribution in a non linear optical compound

2014 ◽  
Vol 70 (a1) ◽  
pp. C380-C380
Author(s):  
Hamzaoui Fodil ◽  
Chouaih Abdelkader
Keyword(s):  
Charge Transfer ◽  
Density Distribution ◽  
Charge Density ◽  
Electron Charge ◽  
X Ray Diffraction ◽  
Amino Groups ◽  
Charge Density Distribution ◽  
Electron Charge Density ◽  
Molecular Charge ◽  
Intra Molecular Charge Transfer

The 4, 4 dimethyl amino-cyanobiphenyl crystal (DMACB) is characterized by its nonlinear optical properties. The intra molecular charge transfer of this molecule (figure-1) results mainly from the electronic transmission of the electro-acceptor (Cyano) and the electro-donor (Di-Methyl-Amino) groups [1]. An accurate electron charge density distribution around the molecule has been calculated from a high-resolution X-ray diffraction study. The data were collected at 123 K using graphite-monochromated Mo-Kα radiation. The crystal structure has been validated and deposited at the Cambridge Crystallographic Data Centre with the deposition number CCDC 876507. The refinement was carried using the multipolar model of Hansen and Coppens [2]. We have explored systematically the main molecule planes. The different sections show clearly the accumulation of the electron charge density along the chemical bonding. The oxygen lone pairs have been perfectly localized. The charge density function has been used for the calculation of the molecular dipole moment and the electrostatic potential around the molecule [3]. The obtained results show clearly the nature of electron charge transfer in the DMACB compound.

scholarly journals Electron Charge Density Distribution from X-Ray Diffraction Study of the 4-Methoxybenzenecarbothioamide Compound

2013 ◽  
Vol 2013 ◽  
pp. 1-7 ◽  
Author(s):  
Mokhtaria Drissi ◽  
Abdelkader Chouaih ◽  
Youcef Megrouss ◽  
Fodil Hamzaoui
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Density Distribution ◽  
Charge Density ◽  
Title Compound ◽  
Atomic Charge ◽  
Crystallographic Axis ◽  
Electron Charge ◽  
Charge Density Distribution ◽  
Electron Charge Density

The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the in-crystal molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via N–HS intermolecular hydrogen bonds. The dimers are further linked by C–HO hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

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