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  • Inorganic Chemistry  (3)
  • Atomic, Molecular and Optical Physics  (2)
  • 1985-1989  (5)
  • 1
    Electronic Resource
    Electronic Resource
    Geometry optimization using local-density functional methods: Numerical aspects (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 77-84 
    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 need to perform a numerical integration of the exchange-correlation functional because of its non-analyticity severely complicates the accurate application of local-density functional methods to molecules and clusters. The optimal choice of grid points for this integration and the estimation of the error made by the choice are subtle considerations. In particular, because the position and/or weighting of each grid point must change when the nuclear positions change, these errors are most noticeable when different geometries are compared. We have determined a method of grid point selection and weighting that reduces these errors. We have also determined a simple method of estimating the extent of the error made in the particular density of points used for the grid. These results are illustrated for a selection of small molecules.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340813
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  • 2
    Electronic Resource
    Electronic Resource
    Electronic structure of zintl phase compounds by nonlinear optimizationWork supported by the U.S. Department of Energy, BES-Materials Sciences, under Contract #W-31-109-ENG-38. It benefited from an allocation of time on The ER-Cray at the MFE Computing Center. (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 219-223 
    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: Since the introduction of dynamical simulated annealing (DSA) by Car and Parrinello in 1985, there has been growing interest in the use of nonlinear optimization to perform electronic structure calculations. We review here the complementary method of steepest descents (SD), a first-order treatment designed for local optimization. Modifications are discussed to adapt SD to a supercell treatment of metallic systems using a plane wave basis. An application to the Zintl phase compound NaTl is presented. The application of separable nonlocal pseudopotentials to improve this momentum space formalism is discussed.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340825
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  • 3
    Electronic Resource
    Electronic Resource
    The System Ga2S3—Pr2O3 (1987)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 545 (1987), S. 197-201 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Das System Ga2S3—Pr2O3Das Zustandsdiagramm des Ga2S3—Pr2O3-Systems wird mittels DTA, HT-DTA, Röntgenphasen-, Mikrostruktur- und thermodynamischer Analysen sowie durch Bestimmung der Mikrohärte untersucht. Das System ist eutektisch, die Löslichkeit auf der Seite des Ga2S3 beträgt 8 Mol.-% bei 295 K. Im System wird die Existenz einer inkongruent schmelzenden Verbindung von Ga2S3 · 2 Pr2O3 gefunden.
    Notes: The diagram of state of Ga2S3—Pr2O3 has been investigated by the methods of differential thermal, high-temperature differential thermal, X-ray diffraction, microstructural and thermodynamic analyses and by measurement of microhardness of the samples. It has been found that the system is eutectic, the solubility on the part of Ga2S3 at 295 K reaches 8 mol.%. In the system the existence of one incongruently-melting compound of Ga2S3 · 2 Pr2O3 was found.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19875450223
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  • 4
    Electronic Resource
    Electronic Resource
    Phase formation in the System Ga2S3-Eu2O3 (1985)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 523 (1985), S. 208-212 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Phasenbildung im System Ga2S3—Eu2O3Das Zustandsdiagramm des Systems Ga2S3—Eu2O3 wurde mittels verschiedener Methoden  -  der DTA, Hochtemperatur-DTA, Röntgenphasenanalyse, Mikrostruktur und thermodynamischer Analyse, Bestimmung der Mikrohärte und der Dichte  -  untersucht. Das System ist eutektisch, die Löslichkeit bei 295 K auf der Ga2S3-Seite erreicht 7 Mol-% Eu2O3. In dem fasten System wurden zwei inkongruent schmelzende Verbindungen 2 Ga2S3 · Eu2O3 und Ga2S3 · Eu2O3 gefunden.
    Notes: The diagram of state of Ga2S3—Eu2 O3 system has been investigated by the methods of differential thermal, high-temperature differential thermal, X-ray phase shift, microstructural and thermodynamic analyses, measurement of microhardness and density of the samples. It has been established that the system is eutectic, the solubility at 295 K on the part of Gas2S3 reaches 7 mole-% of Eu2O3 and Ga2S3 · Eu2 O3 was found.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19855230426
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  • 5
    Electronic Resource
    Electronic Resource
    The Ga2S3—;Eu2O2S System (1986)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 533 (1986), S. 186-190 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Das Ga2S3—;Eu2O2S-SystemMit Hilfe von DTA, HT-DTA, Röntgenphasen- und Mikrostruktur-Analysen sowie durch Bestimmung der Mikrohärte und Dichte wurden Wechselwirkungen im Ga2S3—;Eu2O2S-System untersucht.Die Existenz von drei neuen Phasen der Zusammensetzungen (EuO)2Ga4S7, EuGaOS2 und (EuO)4Ga2S5 im System wird gezeigt. Der eutektische Punkt liegt bei 12 Mol-% Eu2O2S und 1210 K. Die Löslichkeit auf der Basis von Ga2S3 bei 295 K erreicht 1 Mol-% Eu2O2S.
    Notes: By the methods of differential thermal, high-temperature differential thermal, X-ray phase shift, microstructural analyses and also by the measurement of microhardness and density interactions in Ga2S3—;Eu2O2S system have been investigated.The existence of three new phases of composition (EuO)2Ga4S7, EuGaOS2, (EuO)4Ga2S5 has been revealed in the system. The eutectic coordinates correspond to 12 mole-% of Eu2O2S and 1210 K. The solubility on the basis of Ga2S3 at 295 K reaches 1 mole-% of Eu2O2S.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19865330223
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