Emergence of Charge-Transfer-to-Solvent Band in the Absorption Spectra of Hydrogen Halides on Ice Nanoparticles: Spectroscopic Evidence for Acidic Dissociation

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F08%3A00020215" target="_blank" >RIV/60461373:22340/08:00020215 - isvavai.cz</a>

Alternative codes found

RIV/61388955:_____/08:00316474

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Emergence of Charge-Transfer-to-Solvent Band in the Absorption Spectra of Hydrogen Halides on Ice Nanoparticles: Spectroscopic Evidence for Acidic Dissociation

Original language description

Extensive ab initio calculations complemented by a photodissociation experiment at 193 nm elucidate the nature of hydrogen halide molecules bound on free ice nanoparticles. Electronic absorption spectra of small water clusters (up to 5 water molecules) and water clusters doped with hydrogen fluoride, hydrogen chloride and hydrogen bromide were calculated. The spectra were modeled at the time-dependent density functional (TDDFT) level of theory with the BHandHLYP functional using the reflection principle. We observe the emergence of a charge-transfer-to-solvent (CTTS) band in the absorption spectra upon the acidic dissociation of the hydrogen halides. The CTTS band provides a spectroscopically observable feature for the acidic dissociation. The calculated spectra were compared with our new experimental photodissociation data for larger water clusters doped with HCl and HBr. We conclude that HCl and HBr dissociate to a large extent on the surface of ice nanoparticles at temperatures near

Czech name

Tvorba absorpčního pásu s přenosem náboje u halogenvodíků na ledových nanočásticích: Spektroskopický důkaz acidické disociace

Czech description

Teoreticky i experimentálně byla studována tvorba absorpčního pásu s přenosem náboje u halogenvodíků na ledových nanočásticích coby spektroskopický důkaz acidické disociace.

Type

J_x - 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

2008

Confidentiality

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

Name of the periodical

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

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Volume of the periodical

112

Issue of the periodical within the volume

24

Country of publishing house

US - UNITED STATES

Number of pages

10

Pages from-to

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UT code for WoS article

000256738800005

EID of the result in the Scopus database

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