Nonlocal continuum solvation model with exponential susceptibility kernels | Zendy

Mikhail V. Basilevsky | Zendy; Drew F. Parsons | Zendy

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Nonlocal continuum solvation model with exponential susceptibility kernels

Author(s) -

Mikhail V. Basilevsky,

Drew F. Parsons

Publication year - 1998

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.476357

Subject(s) - solvation , parametrization (atmospheric modeling) , implicit solvation , exponential function , range (aeronautics) , dielectric , charge density , charge (physics) , ion , distribution (mathematics) , electrostatics , physics , chemistry , statistical physics , computational chemistry , thermodynamics , quantum mechanics , materials science , mathematics , mathematical analysis , composite material , radiative transfer

An algorithm is developed for performing calculations for the nonlocal electrostatic solvation theory of an ion in a cavity, accounting for electrostatic boundary conditions. The latter implies an induced charge distribution on the cavity surface as well as an induced volume charge distribution in the medium. This approach is validated by a variational derivation which also provides a general expression for the solvation energy. The procedure, implemented for spherical ions, is tested by calculating the analytic solution for an exponential nonlocal dielectric kernel and determining the corresponding solvation energy. Parametrization is presented for a range of solvents, fitted to experimental solvation energies. © 1998 American Institute of Physics.

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