Electron attachment to CCl3COOH molecule and clusters

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Electron attachment to CCl3COOH molecule and clusters

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Electron attachment to CCl3COOH molecule and clusters

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physica Scripta

ISSN

0031-8949

e-ISSN

1402-4896

Svazek periodika

99

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

125410

Kód UT WoS článku

001361098900001

EID výsledku v databázi Scopus

2-s2.0-85209918436