About: Direct observation of the collapse of the delocalized excess electron in water

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	It is generally assumed that the hydrated electron occupies a quasi-spherical cavity surrounded by only a few water molecules in its equilibrated state. However, in the very moment of its generation, before water has had time to respond to the extra charge, it is expected to be significantly larger in size. According to a particle-in-a-box picture, the frequency of its absorption spectrum is a sensitive measure of the initial size of the electronic wavefunction. Here, using transient terahertz spectroscopy, we show that the excess electron initially absorbs in the far-infrared at a frequency for which accompanying ab initio molecular dynamics simulations estimate an initial delocalization length of approximate to 40 angstrom. The electron subsequently shrinks due to solvation and thereby leaves the terahertz observation window very quickly, within approximate to 200 fs. It is generally assumed that the hydrated electron occupies a quasi-spherical cavity surrounded by only a few water molecules in its equilibrated state. However, in the very moment of its generation, before water has had time to respond to the extra charge, it is expected to be significantly larger in size. According to a particle-in-a-box picture, the frequency of its absorption spectrum is a sensitive measure of the initial size of the electronic wavefunction. Here, using transient terahertz spectroscopy, we show that the excess electron initially absorbs in the far-infrared at a frequency for which accompanying ab initio molecular dynamics simulations estimate an initial delocalization length of approximate to 40 angstrom. The electron subsequently shrinks due to solvation and thereby leaves the terahertz observation window very quickly, within approximate to 200 fs. (en)
Title	Direct observation of the collapse of the delocalized excess electron in water Direct observation of the collapse of the delocalized excess electron in water (en)
skos:prefLabel	Direct observation of the collapse of the delocalized excess electron in water Direct observation of the collapse of the delocalized excess electron in water (en)
skos:notation	RIV/61388963:_____/14:00432523!RIV15-GA0-61388963
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika	8
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Jungwirth, Pavel Uhlig, Frank
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	11648
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/14:00432523
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hydrated electron; THz spectroscopy; ab initio molecular dynamics (en)
http://linked.open.../riv/klicoveSlovo	THz spectroscopy ab initio molecular dynamics hydrated electron
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[301A72A42C58]
http://linked.open...i/riv/nazevZdroje	Nature Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Controlling structure and function of biomolecules at the molecular scale: theory meets experiment
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	6
http://linked.open...iv/tvurceVysledku	Jungwirth, Pavel Uhlig, Frank Ahmed, S. Hamm, P. Savolainen, J.
http://linked.open...ain/vavai/riv/wos	000341371100012
issn	1755-4330
number of pages	5 (xsd:int)
http://bibframe.org/vocab/doi	10.1038/NCHEM.1995

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