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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 873-879 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: As well as being of interest in their own right, many of the essential features of the lattice properties of crystalline atomic hydrogen should be interpretable in terms of the lattice properties of one- or two-layer hydrogen films. Here we present optimized equilibrium lattice parameters for monatomic hydrogen one- and two-layer films in several Bravais lattices as determined by all electron, full potential localdensity-approximation calculations.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 219-226 
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: In our previous work, the stopping properties of metallic and covalent films were investigated. Here we consider an ionically bound film. The energy loss of a proton in an LiF monolayer (LiF-1L) is calculated in orbital fashion, based on kinetic theory. The required momentum density and mean excitation energy are obtained from the local density approximation and local plasma approximation respectively. For comparison, the LiF molecule is treated by use of a large intermolecular distance in the film. We find the stopping cross section of the LiF molecule to be only slightly larger than that for the LiF-1L. The Bragg rule (additivity of stopping for the corresponding atoms) is not valid for the ionically bound molecule nor the corresponding extended system, but may be valid if additivity of stopping of atomic ions is assumed. © 1993 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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