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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/61388955:_____/11:00360626

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Svazek periodika

115

Číslo periodika v rámci svazku

23

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

6155-6168

Kód UT WoS článku

000291338800049

EID výsledku v databázi Scopus

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