What can the geometry tell about the charge distribution in the mesoionic heterocycles? A DFT study on the SCN4R2system

2009 ◽  
pp. n/a-n/a
Author(s):  
Tareq Irshaidat
Keyword(s):  
Charge Distribution ◽  
Dft Study ◽  
Mesoionic Heterocycles

DFT study of hyperconjugation effects on the charge distribution in pyrogallol

2003 ◽  
Vol 663 (1-3) ◽  
pp. 59-71 ◽  
Author(s):  
I. Vedernikova ◽  
D. Salahub ◽  
E. Proynov
Keyword(s):  
Charge Distribution ◽  
Dft Study

Study of charge transfer in FeTi

1983 ◽  
Vol 41 ◽  
pp. 296-297
Author(s):  
J. Taft∅
Keyword(s):  
Charge Transfer ◽  
Charge Distribution ◽  
Electron Scattering ◽  
Periodic System ◽  
Electron Distribution ◽  
Scattering Amplitude ◽  
Transition Elements ◽  
Hartree Fock ◽  
Cscl Structure ◽  
The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

Charge distribution on dust particles of space plasma

2003 ◽  
Vol 9 (4) ◽  
pp. 67-72 ◽  
Author(s):  
Yu.O. Klymenko ◽  
◽  
О.К. Cheremnykh ◽  
Keyword(s):  
Charge Distribution ◽  
Space Plasma ◽  
Dust Particles
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