Počet záznamů: 1
Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics, and Comparison with Photodissociation Experiments
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SYSNO ASEP 0360626 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics, and Comparison with Photodissociation Experiments Tvůrce(i) Ončák, Milan (UFCH-W) ORCID, RID
Slavíček, P. (CZ)
Fárník, Michal (UFCH-W) RID, ORCID
Buck, U. (DE)Zdroj.dok. Journal of Physical Chemistry A. - : American Chemical Society - ISSN 1089-5639
Roč. 115, č. 23 (2011), s. 6155-6168Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova photochemistry ; photodynamics ; electronic spectra Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP KAN400400651 GA AV ČR - Akademie věd GA203/09/0422 GA ČR - Grantová agentura ČR CEZ AV0Z40400503 - UFCH-W (2005-2011) UT WOS 000291338800049 DOI 10.1021/jp111264e Anotace The photochemistry of small HX·(H2O)n, n = 4 and 5 and X = F, Cl, and Br, clusters has been modeled by means of ab initio-based molecular simulations. The theoretical results were utilized to support our interpretation of photodissociation experiments with hydrogen halides on ice nanoparticles HX·(H2O)n, n ≈ 102−103. We have investigated the HX·(H2O)n 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2012
Počet záznamů: 1