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  • 1
    Electronic Resource
    Electronic Resource
    Numerical applications of a quantum model for the coherent diffraction experiment (1982)
    [S.l.] : International Union of Crystallography (IUCr)
    Acta crystallographica 38 (1982), S. 93-98 
    Details
    ISSN: 1600-5724
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Notes: The coherent X-ray diffraction experiment may be used to determine an electron density matrix for a crystal. Equations are displayed whose purpose is to convert measured scattering intensities (or structure factors) into a density matrix corresponding to a single determinant of molecular orbitals. With H and H2 as model systems it is shown that the equations may be solved and that the solutions are physically meaningful. The results are compared to those obtained by ordinary least-squares refinement.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1107/S0567739482000175
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Density matrix equation for crystals (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 85-89 
    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: An idempotent density matrix in which the orbitals are expanded in Bloch sums is used in the density matrix equation for ρ1(1,1′) to obtain an equation appropriate for a crystal. The general equation is presented as well as its simplification for the single-cell approximation and the nearest-neighbor approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230110
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Correlation hole for an exactly solvable problem (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 249-255 
    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 probability distribution of the interparticle distance is obtained for the N-body boson problem where the potential is an attractive delta function. This is done for both the exact wave function and the Hartree wave function allowing the calculation of the correlation hole.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230123
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Slater determinant from atomic form factors (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 1-5 
    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 electron densities and expectation values for several physical properties predicted by three single determinant wave functions for the beryllium atom are presented. The wave functions are the Hartree-Fock, the Best Density Matrix, and the X-ray fitted. The X-ray fitted electron density comes closest to reproducing the exact density for r 〈 8.0 a.u. and gives, in most cases, better values for the physical properties.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300102
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  • 5
    Electronic Resource
    Electronic Resource
    Notes on density matrix model for coherent x-ray diffraction (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 801-810 
    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: It is shown how an idempotent density matrix provides a proper model for interpretation of the x-ray coherent diffraction experiment.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130611
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    Paper (German National Licenses)
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