Embedded Cluster Models for Reactivity of the Hydrated Electron
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F13%3A00421947" target="_blank" >RIV/61388963:_____/13:00421947 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1524/zpch.2013.0402" target="_blank" >http://dx.doi.org/10.1524/zpch.2013.0402</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1524/zpch.2013.0402" target="_blank" >10.1524/zpch.2013.0402</a>
Alternative languages
Result language
angličtina
Original language name
Embedded Cluster Models for Reactivity of the Hydrated Electron
Original language description
Our computational study presents embedded cluster models of the hydrated electron focusing on its reactivity with the hydrated proton and the nitrous oxide molecule leading to formation of a hydrogen atom in the former case and a nitrogen molecule plus hydroxyl radical and hydroxide anion in the latter case. We show using ab initio calculations combined with the nudged elastic band method for determining minimum energy paths that carefully chosen cluster models with no more than six water molecules embedded in a polarizable continuum are able to capture the essential features of the reactive processes of the hydrated electron.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GBP208%2F12%2FG016" target="_blank" >GBP208/12/G016: Controlling structure and function of biomolecules at the molecular scale: theory meets experiment</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics
ISSN
0942-9352
e-ISSN
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Volume of the periodical
227
Issue of the periodical within the volume
11
Country of publishing house
DE - GERMANY
Number of pages
11
Pages from-to
1583-1593
UT code for WoS article
000327861100024
EID of the result in the Scopus database
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