Počet záznamů: 1

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

  1. 1.
    0360626 - UFCH-W 2012 RIV US eng J - Článek v odborném periodiku
    Ončák, Milan - Slavíček, P. - Fárník, Michal - Buck, U.
    Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics, and Comparison with Photodissociation Experiments.
    Journal of Physical Chemistry A. Roč. 115, č. 23 (2011), s. 6155-6168 ISSN 1089-5639
    Grant CEP: GA AV ČR KAN400400651; GA ČR GA203/09/0422
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: photochemistry * photodynamics * electronic spectra
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 2.946, rok: 2011

    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.
    Trvalý link: http://hdl.handle.net/11104/0006492