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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 12 (1989), S. 341-346 
    ISSN: 1434-6079
    Keywords: 31.20.D ; 36.40
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The crucial importance of correlation effects versus delocalization, and their nature in small Alkali clusters is analysed from an ab-initio point of view through a detailed investigation of the Li2 dimer. The role of the external correlation (provided by extended basis sets and large Configuration Interaction calculations) is shown to lower the energy of ionic configurations and to increase their weight in the electronic wavefunction, increasing simultaneously the importance of delocalization versus internal correlation within thes-band. Effective interactions are determined from accurate diabatic calculations on dimers and transfered to clusters via an effective hamiltonian spanned bys orthogonal orbitals. Although not including explicitely thep-band, this model provides results in good agreement with abinitio calculations on Lithium clusters.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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  • 2
    Electronic Resource
    Electronic Resource
    Springer
    The European physical journal 26 (1993), S. 232-235 
    ISSN: 1434-6079
    Keywords: 31.20.D ; 31.30 ; 36.40
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract This paper reports results obtained in the study of small alkali metal clusters (2≤n≤34). Properties of interest include static descriptions of the Potential Energy Surfaces (PES) using a Distance-Dependent Tight Binding hamiltonian (DDTB) and new results obtained with the same hamiltonian through a Monte-Carlo Growth Method (MCGM) which is shown to give an efficient way to sample the PES, but may also be helpful to estimate the statistical occurrences of the various isomers (catching areas). The probability for generating a given configuration is proportional to a Boltzmann distribution factor and hence a temperature dependence is introduced in the study of the PES. In section 2, the temperature dependence of the optical response for small clusters (on the example of Na4) is simulated throughab initio calculations of the electronic structure coupled with Monte-Carlo dynamics on the absorbing system in the ground state.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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