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  • 1
    Electronic Resource
    Electronic Resource
    Local density studies on transition-metal clusters, surfaces, and the oxide defect state (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 183-193 
    Details
    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: Aspects of recent local density (LD) studies on transition-metal clusters, surface complexes, and oxide defect structures are presented. The evolution of the LD theory as a reliable means of predicting spectroscopic and structural properties of transition-metal systems is explored. As specific examples we consider the magnetic impurity problem, the chemisorption of simple molecules, and the effect of oxide vacancies on x-ray absorption cross sections.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260821
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  • 2
    Electronic Resource
    Electronic Resource
    Impurities and defects in transition metals and their oxides (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 353-366 
    Details
    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: Self-consistent local density theory is used to calculate the electronic structure associated with impurities and defects in transition metals and their oxides. An embedded molecular cluster scheme is used in which 15-30 atoms are treated explicitly by the LCAO discrete variational scheme, and the surrounding environment is represented by a potential field. One-electron spectroscopic properties are discussed in terms of densities of states and population analyses; emphasis is placed upon detectable features induced by the presence of defects or impurities. Hyperfine fields and local magnetic moments are examined for binary transition metal alloys, and the effects of local clustering are simulated for comparison with Mössbauer, NMR, and neutron magnetic scattering data. The influence of interstitials and vacancies on metal X-ray absorption near edge spectra (XANES) of the monoxides is evaluated and used to interpret features of the M1-xO K edge spectra. The energy of formation of isolated cation vacancies in Fe1-xO is calculated, and the binding energies of several plausible (m:n) vacancy-interstitial metal defect clusters are presented. We give some semiquantitative explanations for the relative stability of different defect configurations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300733
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  • 3
    Electronic Resource
    Electronic Resource
    Self-consistent Dirac-Slater calculations for molecules and embedded clusters (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 25 (1984), S. 185-200 
    Details
    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: The basis of self-consistent local density theory used in the fully relativistic Dirac-Slater model is briefly reviewed. Moment-polarized extensions of theory are developed to treat open-shell systems by lifting the pair-wise Kramers degeneracy. The discrete variational method is used to calculate one-electron energies and charge and magnetization densities of a series of rare-earth trihalides. The theoretical binding energies compare very well with recent gas-phase photoelectron spectra of Berkowitz et al. The von Barth-Hedin exchange and correlation potential produces energies which are significantly better, compared to simpler exchange-only models. Embedded molecular cluster studies on actinide compounds are reported, with particular emphasis on the AcO2 dioxides. Single-particle energy densities of states (DOS) and magnetization DOS are presented, along with an analysis of effective atomic configurations in the solid. Trends in these quantities with actinide atomic number are noted. In contrast to the semicore nature of rare-earth 4f electrons, the actinide 5f levels are seen to be active participants in bonding interactions.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560250115
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  • 4
    Electronic Resource
    Electronic Resource
    Electronic structure and optical properties of a tin-encapsulated nickel porphyrazine compound (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 52 (1994), S. 657-671 
    Details
    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: The recently synthesized metal-encapsulated porphyrazine compound, [Sn(t-Bu)2]4-star-Ni(porphyrazine)-S8, shows very interesting structural and optical absorption features compared with other metal-centered porphyrazines, e.g., metal phthalocyanines (Pc). Using self-consistent-field local density theory, we studied the ground-state and excited-state electronic structure of this molecule and compared it with its metal phthalocyanine analog NiPc. The theoretical optical spectra including oscillator strengths are in good agreement with experimental absorption and show that the characteristic transitions at the so-called Soret band in NiPc are red-shifted in the new compound. © 1994 John Wiley & Sons, Inc.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560520308
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