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Issue 45, 2018
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Photoabsorption spectra of small mercury clusters: a computational study

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Abstract

Photoabsorption spectra of small HgN clusters (N = 2–5) have been calculated using a diatomics-in-molecules interaction model and an atoms-in-molecules approach for transition probability calculations. Absorption cross-sections are provided over a broad range of photon energies, Ephot = 4.0–7.5 eV, as calculated for various cluster temperatures ranging between T = 0 K and T = 40 K. Quantum as well as temperature-induced delocalization of nuclear positions has been taken into account at various levels using classical and quantum (path-integral) Monte Carlo methods as well as sampling from the square of cluster vibrational ground-state wavefunctions. A thorough comparison of the calculated data with available experimental records is also provided.

Graphical abstract: Photoabsorption spectra of small mercury clusters: a computational study

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Publication details

The article was received on 31 Jul 2018, accepted on 28 Oct 2018 and first published on 05 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP04858D
Citation: Phys. Chem. Chem. Phys., 2018,20, 28871-28880

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    Photoabsorption spectra of small mercury clusters: a computational study

    R. Ćosić, A. Vítek and R. Kalus, Phys. Chem. Chem. Phys., 2018, 20, 28871
    DOI: 10.1039/C8CP04858D

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