Fragmentation of HCl-water clusters upon ionization: Non-adiabatic ab initio dynamics study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F15%3A43900331" target="_blank" >RIV/60461373:22340/15:43900331 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/15:00472673
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0009261415000299" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0009261415000299</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cplett.2015.01.019" target="_blank" >10.1016/j.cplett.2015.01.019</a>
Alternative languages
Result language
angličtina
Original language name
Fragmentation of HCl-water clusters upon ionization: Non-adiabatic ab initio dynamics study
Original language description
We use non-adiabatic molecular dynamics simulations to investigate ionization dynamics of small water clusters with adsorbed hydrogen chloride. Hydrated hydrogen chloride appears either in its covalent or acidically dissociated forms. In both cases, theionization dominantly leads to formation of chlorine radical independently whether the chlorine or water moieties are initially ionized. Alternatively, the neutral HCl molecule and OH center dot radical are formed. The neutral chlorine species departs from the cluster, leaving behind the positive charge localized on water or protonated water cluster. This observation is consistent with mass spectrometry experiments. Certain fraction of the charged clusters undergoes further fragmentation. (C) 2015 Elsevier B.V. All rights reserved.
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
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Chemical Physics Letters
ISSN
0009-2614
e-ISSN
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Volume of the periodical
622
Issue of the periodical within the volume
unor
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
80-85
UT code for WoS article
000349690200015
EID of the result in the Scopus database
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