Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models
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 verti...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article (Journal) |
| Language: | English |
| Published: |
24 November 2015
|
| In: |
The journal of chemical physics
Year: 2015, Volume: 143, Issue: 20 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4936357 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4936357
|
| Author Notes: | Zhi-Qiang You, Jan-Michael Mewes, Andreas Dreuw, and John M. Herbert |
| Summary: | 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. |
|---|---|
| Item Description: | Gesehen am 06.12.2017 |
| Physical Description: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4936357 |