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  • PACS. 36.40.-c Atomic and molecular clusters – 82.33.Hk Reactions on clusters  (1)
  • PACS. 36.40.Ei Phase transitions in clusters- 82.30.Qt Isomerization and rearrangement- 05.20.Gg Classical ensemble theory  (1)
  • 1
    ISSN: 1434-6079
    Keywords: PACS. 36.40.-c Atomic and molecular clusters – 82.33.Hk Reactions on clusters
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: Spectroscopic experiments have been performed, providing emission and excitation spectra of calcium atoms trapped on argon clusters of average size 2 000. The two experimental spectra fall in the vicinity of the calcium resonance line 1P 1 → 1S0 at 422.9 nm. The excitation spectrum consists in two bands located on each side of the resonance line of the free calcium. In addition, Monte Carlo calculations, coupled to Diatomics-In-Molecule potentials are employed to simulate the absorption spectrum of a single calcium atom in the environment of a large argon cluster of average size 300. The theoretical absorption spectrum confirms the existence of two bands, and shows that these bands are characteristic of a calcium atom located at the surface of the argon cluster and correspond to the excited 4p orbital of calcium either perpendicular or parallel to the cluster surface. The precise comparison between the shape of the absorption spectrum and that of the fluorescence excitation spectrum shows different intensity ratios. This could suggest the existence of a non adiabatic energy transfer that quenches partly the fluorescence of trapped calcium. Another explanation, although less likely, could be a substantial dependence of the calcium oscillator strength according to the alignment of the calcium excited orbital with respect to the cluster surface. The emission spectrum always shows a band in the red of the resonance line which is assigned to the emission of calcium remaining trapped on the cluster. When exciting the blue band of the excitation spectrum, the emission spectrum shows a second, weak, component that is assigned to calcium atoms ejected from the argon clusters, indicating a competition between ejection and solvation.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 3 (1998), S. 229-236 
    ISSN: 1434-6079
    Keywords: PACS. 36.40.Ei Phase transitions in clusters- 82.30.Qt Isomerization and rearrangement- 05.20.Gg Classical ensemble theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract: A new scheme for estimating densities of states at non zero angular momentum is proposed, using the Monte-Carlo (MC) and multiple histogram methods. It is based on a rigorous expression of the classical density of states for a rotating system. Two features appear: the centrifugal energy ( angular momentum and I the instantaneous inertia tensor in the center of mass reference frame) is added to the potential energy and the configurational densities of states is weighted by . Comparing the MC results for the 13-atom Lennard-Jones cluster and a calculation based on molecular dynamics (MD) shows that this weight is important if the rotation induces a structural change at a finite temperature. The MC algorithm proves to be much more efficient than MD, even at finite .
    Type of Medium: Electronic Resource
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