Abstract

An approximate method, recently proposed to include in continuum solvation models the effects of electronic charge lying outside the solute cavity, has been adapted and implemented in the framework of the polarizable continuum model (PCM). This formulation exploits all the features already developed for the other PCM versions; it provides molecular free energies, gradients and second derivatives with respect to nuclear coordinates. The performances of this method have been tested in comparison with other PCM versions, in particular, we examined the reliability of this technique to reproduce actual volume charge distribution effects, compared to traditional procedures based on Gauss’ Law.

Keywords

SolvationDielectricPolarizabilityCharge (physics)Statistical physicsFixed chargePolarizable continuum modelCharge densityEffective nuclear chargeMaterials sciencePhysicsQuantum mechanicsChemical physicsMolecule

Affiliated Institutions

Related Publications

Publication Info

Year
2001
Type
article
Volume
114
Issue
13
Pages
5691-5701
Citations
342
Access
Closed

External Links

View on DOI.org

Social Impact

Altmetric
PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

342
OpenAlex

Cite This

Maurizio Cossi, Nadia Rega, Giovanni Scalmani et al. (2001). Polarizable dielectric model of solvation with inclusion of charge penetration effects. The Journal of Chemical Physics , 114 (13) , 5691-5701. https://doi.org/10.1063/1.1354187

Identifiers

DOI
10.1063/1.1354187