Flexible H(2)O(2) in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F11%3A43889951" target="_blank" >RIV/60461373:22340/11:43889951 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp111674s" target="_blank" >http://dx.doi.org/10.1021/jp111674s</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp111674s" target="_blank" >10.1021/jp111674s</a>

Result language
angličtina
Original language name
Flexible H(2)O(2) in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations
Original language description
The effect of hydration on the electronic structure of H(2)O(2) is investigated by liquid-jet photoelectron spectroscopy measurements and ab initio calculations. Experimental valence electron binding energies of the H(2)O(2) orbitals in water are, on average, 1.9 eV red-shifted with respect to the gas-phase molecule. A smaller width of the first peak was observed in the photoelectron spectrum from the solution. Our experiment is complemented by simulated photoelectron spectra, calculated at the ab initio level of theory (with EOM-IP-CCSD and DFT methods), and using pathintegral sampling of the ground-state density. The observed shift in ionization energy upon solvation is attributed to a combination of nonspecific electrostatic effects (long-range polarization) and of the specific interactions between H(2)O(2) and H(2)O molecules in the first solvation shell. Changes in peak widths are found to result from merging of the two lowest ionized states of H(2)O(2) in water due to conformatio
Czech name
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Czech description
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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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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)

Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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