Journal article
Nonlocal continuum solvation model with oscillating susceptibility kernels: A nonrigid cavity model
The Journal of Chemical Physics, Vol.108(21), pp.9114-9123
1998
Abstract
A nonlocal continuum theory of solvation is applied using an oscillatingdielectric function with spatial dispersion. It is found that a convergent solution cannot be calculated using a model of a fixed solute cavity inside the solvent continuum. This is attributed to the fact that the dielectricoscillations appear as a result of coupling between polarization and density fluctuations, contradicting the concept of a fixed cavity. The theory is corrected by allowing the cavity size to vary. A cavitation energy and an interaction between the medium reaction field and the cavity size are added to the solvation free energy, and a new theory obtained by a variational treatment. The interaction term enables convergent solutions to become attainable, resulting in an oscillatingelectrostatic solvation energy as a function of cavity radius, the cavitation term enables these oscillations to be smoothed out, resulting in a regular, monotonic solvation free energy.
Details
- Title
- Nonlocal continuum solvation model with oscillating susceptibility kernels: A nonrigid cavity model
- Authors/Creators
- M.V. Basilevsky (Author/Creator)D.F. Parsons (Author/Creator)
- Publication Details
- The Journal of Chemical Physics, Vol.108(21), pp.9114-9123
- Publisher
- American Institute of Physics
- Identifiers
- 991005545269407891
- Copyright
- © 1998 American Institute of Physics
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
UN Sustainable Development Goals (SDGs)
This output has contributed to the advancement of the following goals:
Source: InCites
Metrics
159 File views/ downloads
55 Record Views
InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Citation topics
- 2 Chemistry
- 2.89 Ionic, Molecular & Complex Liquids
- 2.89.677 Liquid Water
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry