Electrostatic calculations on colloids with planar and spherical charge distributions

1992 ◽  
Vol 270 (11) ◽  
pp. 1147-1158 ◽  
Author(s):  
J. J. Spitzer
Keyword(s):  
Spherical Charge ◽  
Charge Distributions ◽  
Electrostatic Calculations

scholarly journals Evaluation of Electrostatic Potentials and Madelung Constants in Ionic Crystals by the Method of Spherically Symmetric Equivalent Charges

1992 ◽  
Vol 45 (2) ◽  
pp. 239 ◽  
Author(s):  
DN Argyriou ◽  
CJ Howard
Keyword(s):  
Electrostatic Potential ◽  
Three Dimensional ◽  
Electrostatic Potentials ◽  
Spherically Symmetric ◽  
Ionic Crystals ◽  
Interaction Energies ◽  
Spherical Charge ◽  
Simple Derivation ◽  
Charge Distributions ◽  
Electrostatic Calculations

A simple derivation is given of the electrostatic potential in a periodic three-dimensional array of spherically symmetric charge distributions. By noting the equivalence in electrostatic calculations of point charges and suitably chosen spherical charge distributions, this leads to expressions for electrostatic potentials and (Madelung) interaction energies in ionic crystals. The expressions involve sums in reciprocal space only. The approach is illustrated by the calculation of Madelung constants for NaCl and CaF2, and the electrostatic interaction energy of Ti02 (rutile). A previous controversy is resolved by showing that the two expressions for the electrostatic potential, which are apparently different, under certain conditions give the same result.

201. Electrostatic Charge Distributions on Airborne Microorganisms

2000 ◽  
Author(s):  
G. Mainelis ◽  
K. Willeke ◽  
S. Grinshpun ◽  
T. Reponen ◽  
S. Trakumas ◽  
...  
Keyword(s):  
Electrostatic Charge ◽  
Airborne Microorganisms ◽  
Charge Distributions

Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

2020 ◽  
Vol 17 (3) ◽  
pp. 224-233
Author(s):  
Xun Zhu ◽  
Chen Jian ◽  
Xiuqin Zhou ◽  
Abdullah M. Asiri ◽  
Khalid A. Alamry ◽  
...  
Keyword(s):  
Transition States ◽  
Membered Ring ◽  
Pyrolysis Process ◽  
Alkyl Esters ◽  
Charge Distributions ◽  
Theoretical Analyses

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.

Comparison of non-empirical and semiempirical SCF MO calculations of non-substituted dihydropyridines

1981 ◽  
Vol 46 (9) ◽  
pp. 2068-2075 ◽  
Author(s):  
Stanislav Böhm ◽  
Josef Kuthan
Keyword(s):  
Ab Initio ◽  
Mo Calculations ◽  
Charge Distributions ◽  
Characteristic Features

Results of ab initio MO calculations of the dihydropyridine molecules I-V are confronted with analogous CNDO/2 and MINDO/3 calculations. The molecular energies calculated by means of the 4-31 G base predict the 6pi-electron isomers I and II to be the most stable dihydropyridine forms in contrast to the STO-3G and CNDO/2 data preferring the 4pi-electron isomers III-V. The charge distributions calculated non-empirically and semiempirically show different characteristic features.

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