Continuum Electrostatic Behavior of a 3D-RISM Theory | Zendy

Benoı̂t Roux | Zendy

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Continuum Electrostatic Behavior of a 3D-RISM Theory

Author(s) -

Benoı̂t Roux

Publication year - 2020

Publication title -

the journal of physical chemistry b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.864

H-Index - 392

eISSN - 1520-6106

pISSN - 1520-5207

DOI - 10.1021/acs.jpcb.0c05519

Subject(s) - solvation , isotropy , dielectric , electrostatics , limit (mathematics) , dielectric response , physics , continuum hypothesis , thermodynamics , statistical physics , classical mechanics , quantum mechanics , mathematics , molecule , mathematical analysis

The electrostatic response underlying the 3D-RISM theory and its general relationship to models in which the solvent is represented in terms of a dielectric continuum are examined. It is found that the theory provides a coherent picture of solvation, although its behavior is not entirely consistent with the trends that are expected in the limit of a large solute. The electrostatic discrepancy is due to the nature of the isotropic pair additive site-site correlation function associated with the susceptibility response of the uniform fluid. The influence of the discrepancy in the magnitude of the solvation free energy is negligible for a solvent with a large dielectric constant.

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