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  • 1
    Electronic Resource
    Electronic Resource
    Symmetry determined orbital and group overlap (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1479-1492 
    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 MO theory of structural polyhedrons is one of the basic subjects closely related to the bonding theory of complex compounds and clusters. A series of valuable papers on this subject have been contributed by Hoffman, Wade, King, and Lauher et al. A method called “group overlap method” for constructing the symmetry orbitals and for calculating the group overlap integrals is proposed. It is hoped that the group overlap method may be used for the qualitative and quantitative MO study of structural polyhedrons.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230430
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Double coset for symmetry orbitals (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 29 (1986), S. 293-303 
    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: In this paper it is shown that, by use of the double coset decompositions of the point symmetry group and permutation group, the related symmetry coefficients and Clebsch-Gordan coefficients can be given in close formulas.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560290302
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Improved treatment for matrix elements of spin-dependent operators (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 201-211 
    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: In this paper a general method for the evaluation of the matrix elements of spin-dependent operators is proposed to improve the treatment primitively suggesteed by Cooper and Musher. This approach is largely based on the recent results which the present authors have achieved in the representation theory for the inner- and outer-product reduction of the symmetric group. It is shown that the so-called outer-product coupling coefficients (OPCC) can be used to generalize the method for constructing the irreducible tensor operators of group Sn. Together with the use of inner-product coupling coefficients (IPCC), an expression for the matrix elements of spin-dependent operators is presented as the product of a Racah coefficient for Sn and a reduced matrix element which can be expressed in terms of IPCC, OPCC, and the related integrals. The treatment for one- and two-electron spin-dependent operators is discussed in detail.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360305
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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