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  • Articles: DFG German National Licenses  (2)
  • 1985-1989  (1)
  • 1980-1984  (1)
  • Atomic, Molecular and Optical Physics  (2)
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  • Articles: DFG German National Licenses  (2)
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  • 1
    Electronic Resource
    Electronic Resource
    Projection operators and Clebsch-Gordan coefficients for projective representations (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 441-456 
    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: Previous discussions of the bases and projection operators for projective representations are analyzed and alternatives are proposed. Detailed proofs are provided for a result which is often assumed or proved within unacceptable limitations, namely that the form of the projection operators which is standard for vector representations is also valid for unitary projective representations. These proofs provide necessary conditions for this result, and they are constructed in terms of the definition given for the bases of projective representations. The calculation of Clebsch-Gordan coefficients for projective representations by means of the projection operators is discussed. Whereas in the method of Dirl the work is carried out entirely in terms of the matrix representations, and the symmetrization of the bases has to be considered in a second step, all the work of this paper is conducted starting from the symmetrization of the bases of the projective representations, so that those two steps are carried out simultaneously.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350309
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Structure of dislocation cores in the silicon crystal (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1057-1063 
    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: We have recently produced a Lifson-Warshel force field for the silicon crystal. This field, that goes further than the harmonic approximation, is particularly adapted for the calculation of defect structures. It requires five free parameters, but one of them in the field already produced, the linear bending term, is significant for the perfect lattice structure only and should be eliminated in dealing with defect structures. Also, one of the fixed parameters can be adjusted to fit precisely the experimental value of the stacking fault energy. We show that an excellent fitting of the phonon dispersion curves, in the least squares sense, is obtained with the parameters thus changed. We illustrate the use of this field in discussing the problem of reconstruction of the 90° partial dislocation in silicon.
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230329
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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