Electron attachment to CCl3COOH molecule and clusters
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F24%3A00600570" target="_blank" >RIV/61388955:_____/24:00600570 - isvavai.cz</a>
Result on the web
<a href="https://hdl.handle.net/11104/0357883" target="_blank" >https://hdl.handle.net/11104/0357883</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/1402-4896/ad908e" target="_blank" >10.1088/1402-4896/ad908e</a>
Alternative languages
Result language
angličtina
Original language name
Electron attachment to CCl3COOH molecule and clusters
Original language description
Trichloroacetic acid (TCA) is an integral part of the atmosphere as well as a prototypical small polyhalogenated organic acid. Here, we investigate dissociative electron attachment (DEA) to the TCA molecule and small (TCA)N clusters combining cluster beam experiments with quantum chemical calculations exploiting genetic algorithm search and structure clustering. We report negative ion mass spectra at electron energies of 2 eV and 6.8 eV as well as energy dependent ion yields from 2 eV to 10 eV. The chlorine anion Cl− formation is by far the dominating channel at all energies in both isolated molecule and clusters. The calculations suggest that the C–Cl bond breaks spontaneously in the ground state of the transient negative anion. For a single molecule, about an order of magnitude less abundant CCl2− , CCl2COO−, and CCl3COO− ions are observed. These ions correspond to the HCl + CO2, HCl, and H abstraction reactions, respectively. In the cluster environment, the major cluster ion fragments after the Cl− ion correspond to the H abstraction, with other fragmentation pathways (HCl abstraction) being strongly suppressed or not observed at all (HCl + CO2). Our calculations substantiate the experimental observations and show how the hydrogen bond network efficiently controls the dissociation pathways in molecular clusters.
Czech name
—
Czech description
—
Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physica Scripta
ISSN
0031-8949
e-ISSN
1402-4896
Volume of the periodical
99
Issue of the periodical within the volume
12
Country of publishing house
US - UNITED STATES
Number of pages
14
Pages from-to
125410
UT code for WoS article
001361098900001
EID of the result in the Scopus database
2-s2.0-85209918436