Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

• Verfasst von: You, Zhi-Qiang
• Verfasst von: Mewes, Jan-Michael [VerfasserIn]
• Verfasst von: Dreuw, Andreas [VerfasserIn]
• Titel: Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
• Verf.angabe: Zhi-Qiang You, Jan-Michael Mewes, Andreas Dreuw, and John M. Herbert
• Fussnoten: Gesehen am 06.12.2017
• Titel Quelle: Enthalten in: The journal of chemical physics
• Jahr Quelle: 2015
• Band/Heft Quelle: 143(2015,20) Artikelnummer 204104, 14 Seiten
• ISSN Quelle: 1089-7690
• DOI: doi:10.1063/1.4936357
• Datenträger: Online-Ressource
• Sprache: eng
• K10plus-PPN: 1566114705

Abstract

The Marcus and Pekar partitions are common, alternative models to describe the non-equilibrium dielectric polarization response that accompanies instantaneous perturbation of a solute embedded in a dielectric continuum. Examples of such a perturbation include vertical electronic excitation and vertical ionization of a solution-phase molecule. Here, we provide a general derivation of the accompanying polarization response, for a quantum-mechanical solute described within the framework of a polarizable continuum model (PCM) of electrostatic solvation.