Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
26 (1984), S. 287-299
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A computational methodology for calculating the spatial distribution of average electrolyte ion density in the presence of a polyelectrolyte macroion is presented. The method makes use of an iterative solution technique previously applied to solve the three-dimensional Poisson-Boltzmann equation. Criteria are developed for determining the regions in space at which the Poisson-Boltzmann approximation fails. In these regions the formal series of sums of products describing the local probability densities is constructed. Accurate approximations to the series are developed. The result is a computationally feasible method that avoids the inaccuracies of Poisson-Boltzmann theory.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560260730
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