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Unraveling the complex nature of the hydrated electron

Tutkimustuotosvertaisarvioitu

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Unraveling the complex nature of the hydrated electron. / Uhlig, Frank; Marsalek, Ondrej; Jungwirth, Pavel.

julkaisussa: Journal of Physical Chemistry Letters, Vuosikerta 3, Nro 20, 18.10.2012, s. 3071-3075.

Tutkimustuotosvertaisarvioitu

Harvard

Uhlig, F, Marsalek, O & Jungwirth, P 2012, 'Unraveling the complex nature of the hydrated electron', Journal of Physical Chemistry Letters, Vuosikerta. 3, Nro 20, Sivut 3071-3075. https://doi.org/10.1021/jz301449f

APA

Uhlig, F., Marsalek, O., & Jungwirth, P. (2012). Unraveling the complex nature of the hydrated electron. Journal of Physical Chemistry Letters, 3(20), 3071-3075. https://doi.org/10.1021/jz301449f

Vancouver

Uhlig F, Marsalek O, Jungwirth P. Unraveling the complex nature of the hydrated electron. Journal of Physical Chemistry Letters. 2012 loka 18;3(20):3071-3075. https://doi.org/10.1021/jz301449f

Author

Uhlig, Frank ; Marsalek, Ondrej ; Jungwirth, Pavel. / Unraveling the complex nature of the hydrated electron. Julkaisussa: Journal of Physical Chemistry Letters. 2012 ; Vuosikerta 3, Nro 20. Sivut 3071-3075.

Bibtex - Lataa

@article{f19bdf0b10c1432897749a825b2d52d3,
title = "Unraveling the complex nature of the hydrated electron",
abstract = "The structure of the hydrated electron, which is a key species in radiative processes in water, has remained elusive. The traditional cavity model has been questioned recently, but the newly suggested picture of an electron delocalized over a region of enhanced water density is controversial. Here, we present results from ab initio molecular dynamics simulations, where not only the excess electron but also the valence electrons of the surrounding water molecules are described quantum mechanically. Unlike in previous one-electron pseudopotential calculations, many-electron interactions are explicitly accounted for. The present approach allows for partitioning of the electron solvated in liquid water into contributions from an inner cavity, neighboring water molecules, and a diffuse tail. We demonstrate that all three of these contributions are sizable and, consequently, important, which underlines the complex nature of the hydrated electron and warns against oversimplified interpretations based on pseudopotential models.",
keywords = "Chemical and Dynamical Processes in Solution, Liquids",
author = "Frank Uhlig and Ondrej Marsalek and Pavel Jungwirth",
year = "2012",
month = "10",
day = "18",
doi = "10.1021/jz301449f",
language = "English",
volume = "3",
pages = "3071--3075",
journal = "Journal of Physical Chemistry Letters",
issn = "1948-7185",
publisher = "American Chemical Society",
number = "20",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - Unraveling the complex nature of the hydrated electron

AU - Uhlig, Frank

AU - Marsalek, Ondrej

AU - Jungwirth, Pavel

PY - 2012/10/18

Y1 - 2012/10/18

N2 - The structure of the hydrated electron, which is a key species in radiative processes in water, has remained elusive. The traditional cavity model has been questioned recently, but the newly suggested picture of an electron delocalized over a region of enhanced water density is controversial. Here, we present results from ab initio molecular dynamics simulations, where not only the excess electron but also the valence electrons of the surrounding water molecules are described quantum mechanically. Unlike in previous one-electron pseudopotential calculations, many-electron interactions are explicitly accounted for. The present approach allows for partitioning of the electron solvated in liquid water into contributions from an inner cavity, neighboring water molecules, and a diffuse tail. We demonstrate that all three of these contributions are sizable and, consequently, important, which underlines the complex nature of the hydrated electron and warns against oversimplified interpretations based on pseudopotential models.

AB - The structure of the hydrated electron, which is a key species in radiative processes in water, has remained elusive. The traditional cavity model has been questioned recently, but the newly suggested picture of an electron delocalized over a region of enhanced water density is controversial. Here, we present results from ab initio molecular dynamics simulations, where not only the excess electron but also the valence electrons of the surrounding water molecules are described quantum mechanically. Unlike in previous one-electron pseudopotential calculations, many-electron interactions are explicitly accounted for. The present approach allows for partitioning of the electron solvated in liquid water into contributions from an inner cavity, neighboring water molecules, and a diffuse tail. We demonstrate that all three of these contributions are sizable and, consequently, important, which underlines the complex nature of the hydrated electron and warns against oversimplified interpretations based on pseudopotential models.

KW - Chemical and Dynamical Processes in Solution

KW - Liquids

UR - http://www.scopus.com/inward/record.url?scp=84867647733&partnerID=8YFLogxK

U2 - 10.1021/jz301449f

DO - 10.1021/jz301449f

M3 - Article

VL - 3

SP - 3071

EP - 3075

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 20

ER -