Communication: Charge transfer dominates over proton transfer in the reaction of nitric acid with gas-phase hydrated electrons
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F17%3A43914364" target="_blank" >RIV/60461373:22340/17:43914364 - isvavai.cz</a>
Result on the web
<a href="http://aip.scitation.org/doi/10.1063/1.4999392" target="_blank" >http://aip.scitation.org/doi/10.1063/1.4999392</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1063/1.4999392" target="_blank" >10.1063/1.4999392</a>
Alternative languages
Result language
angličtina
Original language name
Communication: Charge transfer dominates over proton transfer in the reaction of nitric acid with gas-phase hydrated electrons
Original language description
The reaction of HNO3 with hydrated electrons (H2O)(n)(-) (n = 35-65) in the gas phase was studied using Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometry and ab initio molecular dynamics simulations. Kinetic analysis of the experimental data shows that OH-(H2O)(m) is formed primarily via a reaction of the hydrated electron with HNO3 inside the cluster, while proton transfer is not observed and NO3-(H2O)(m) is just a secondary product. The reaction enthalpy was determined using nanocalorimetry, revealing a quite exothermic charge transfer with -241 +/- 69 kJ mol(-1). Ab initio molecular dynamics simulations indicate that proton transfer is an allowed reaction pathway, but the overall thermochemistry favors charge transfer. (C) 2017 Author(s).
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
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Volume of the periodical
147
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
5
Pages from-to
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UT code for WoS article
000410751000001
EID of the result in the Scopus database
2-s2.0-85029421443