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  • International Union of Crystallography (IUCr)  (3)
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  • 1
    Electronic Resource
    Electronic Resource
    The electronic state of O2− in MgO studied by the Compton profile method (1982)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 155-161 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The electronic state of the O2- ion in MgO is studied in detail by measuring the isotropic Compton profile and profiles in crystal directions [100], [110], and [111]. The theoretical profiles are calculated using linear combinations of local orbitals orthogonalized to each other symmetrically. The orthogonalization is performed with the 'exact' cluster method. Nine different local wave functions of the O2- ion have been used as the basis of the calculations. The experimental and theoretical profiles as well as their Fourier transforms are compared with each other. The orthogonalized Watson +1 potential-well wave function and the orthogonalized LCAO band function of Pantelides, Mickish & Kunz [Phys. Rev. B. (1974), 10, 5203- 5212] were found to describe best the ionic state of O2- even though neither of the functions gives complete agreement with the experiment.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S056773948201290X
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  • 2
    Electronic Resource
    Electronic Resource
    Temperature effects on the X-ray scattering factors of crystals in the LCAO approximation (1979)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 35 (1979), S. 996-1000 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: A new convolution method is presented for a rigorous LCAO calculation of the lattice-vibration effects on the X-ray scattering factors of crystals. The theory is applied to a lithium hydride crystal and a good agreement with experiment is obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739479002205
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  • 3
    Electronic Resource
    Electronic Resource
    The electronic structure of NaF and CaO studied by Compton scattering (1989)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 45 (1989), S. 478-485 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: Compton profiles of NaF and CaO single crystals were measured along the [100] and [110] directions using 60 key gamma rays. A theoretical analysis based on Compton profiles and autocorrelation functions was performed by application of the augmented plane wave (APW) and linear combination of atomic orbitals (LCAO) methods. In the case of NaF both theories agree well with each other but their results differ in a characteristic manner from the experiment. For CaO a good agreement of the APW results and experiment especially for the difference quantities is found whereas the LCAO model yields less satisfying results in this case.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0108767389002710
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