Offcenter Molecular Charge Distribution Corrections to Born Equation Electrostatic Solvation Energies
✍ Scribed by S. Ehrenson
- Book ID
- 102880689
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 866 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Use of simple model charge distributions and classical multipolar dielectric theory has allowed investigation of the corrections appropriate to the Born equation for structured ion solutes. Among the results obtained for centrosymmetric charge distributions, but presumably of general consequence, are the demonstration of nonlinear dependence and great sensitivity of polarization to charge-cavity boundary proximity, rapid falloff of effects upon continued subdivision of charge, and the significance of solvation energy differences for 2and 3-dimensional charge distributions. That 50% or greater corrections to the Born energy may readily be obtained in real ion systems, and the lack of sensitivity of such corrections to the dielectric of the medium for E > 10 are also results of general interest. Analytical approximations for the electrostatic work equations appropriate to high dielectric solvation are included, and how uncertainties in charge magnitude and position for real ions might affect the analysis are also briefly considered.
*Research carried out at Brookhaven National Laboratory under contract DE-AC02-76CH00016 with the U S . De artment of Energy and sup orted by its Division of ehemical Sciences, Office of gasic Energy Sciences.