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    Hg–Xe Exciplex Formation in Mixed Xe/Ar Matrices: Molecular Dynamics and Luminescence Study


    Lozada-García, Rolando and Rojas-Lorenzo, Germán and Crepin, Claudine and Ryan, Maryanne and McCaffrey, John G. (2015) Hg–Xe Exciplex Formation in Mixed Xe/Ar Matrices: Molecular Dynamics and Luminescence Study. Journal of Physical Chemistry A, 119 (11). pp. 2307-2317. ISSN 1089-5639

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    Abstract

    Luminescence of Hg(3P1) atoms trapped in mixed Ar/Xe matrices containing a small amount of Xe is reported. Broad emission bands, strongly red-shifted from absorption are recorded which are assigned to strong complexes formed between the excited mercury Hg* and xenon atoms. Molecular dynamics calculations are performed on simulated Xe/Ar samples doped with Hg to follow the behavior of Hg* in the mixed rare gas matrices leading to exciplex formation. The role of Xe atoms in the first solvation shell (SS1) around Hg was investigated in detail, revealing the formation of two kinds of triatomic exciplexes; namely, Xe–Hg*–Xe and Ar–Hg*–Xe. The first species exists only when two xenon atoms are present in SS1 with specific geometries allowing the formation of a linear or quasi-linear exciplex. In the other geometries, or in the presence of only one Xe in SS1, a linear Ar–Hg*–Xe exciplex is formed. The two kinds of exciplexes have different emission bands, the most red-shifted being that involving two Xe atoms, whose emission is very close to that observed in pure Xe matrices. Simulations give a direct access to the analysis of the experimental absorption, emission, and excitation spectra, together with the dynamics of exciplexes formation.

    Item Type: Article
    Keywords: Hg–Xe Exciplex Formation; Mixed Xe/Ar Matrices; Molecular Dynamics; Luminescence;
    Academic Unit: Faculty of Science and Engineering > Chemistry
    Item ID: 10762
    Identification Number: https://doi.org/10.1021/jp5065038
    Depositing User: Dr. John McCaffrey
    Date Deposited: 30 Apr 2019 13:55
    Journal or Publication Title: Journal of Physical Chemistry A
    Publisher: American Chemical Society
    Refereed: Yes
    Funders: Irish Research Council for Science, Engineering and Technology (IRCSET)
    URI:

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