Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics, and Comparison with Photodissociation Experiments

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F11%3A43877199" target="_blank" >RIV/60461373:22340/11:43877199 - isvavai.cz</a>
Alternative codes found
RIV/61388955:_____/11:00360626
Result on the web
<a href="http://dx.doi.org/10.1021/jp111264e" target="_blank" >http://dx.doi.org/10.1021/jp111264e</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp111264e" target="_blank" >10.1021/jp111264e</a>

Result language
angličtina
Original language name
Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics, and Comparison with Photodissociation Experiments
Original language description
The photochemistry of small HX(H(2)O)(n), n=4 and 5 and X=F,Cl,and Br, clusters has been modeled by means of ab initio molecular simulations. The theoretical results were utilized to support our interpretation of photodissociation experiments with hydrogen halides on ice nanoparticle HX(H(2)O)n. We have investigated the HX center dot(H(2)O) photochemistry for three structural types: covalently bound structures (CBS) and acidically dissociated structures in a form of contact ion pair (CIP) and solvent separated pair (SSP). For all structures, we have modeled the electronic absorption spectra using the reflection principle combined with a path integral molecular dynamics (PIMD) estimate of the ground state density. In addition, we have investigated the solvent effect of water on the absorption spectra within the nonequilibrium polarizable continuum model (PCM) scheme. The major conclusion from these calculations is that the spectra for ionic structures CIP and SSP are significantly red-s
Czech name
—
Czech description
—

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
—

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)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

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

Similar results(10)