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...
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| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
24 November 2015
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| In: |
The journal of chemical physics
Year: 2015, Jahrgang: 143, Heft: 20 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4936357 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1063/1.4936357
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| Verfasserangaben: | Zhi-Qiang You, Jan-Michael Mewes, Andreas Dreuw, and John M. Herbert |
| Zusammenfassung: | 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. |
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| Beschreibung: | Gesehen am 06.12.2017 |
| Beschreibung: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/1.4936357 |