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  • Gauss-Laguerre orbitals  (1)
  • Multi-centre integrals  (1)
  • Polycentric molecules  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Permutation representations in molecular symmetry (1988)
    Springer
    Theoretical chemistry accounts 73 (1988), S. 247-277 
    Details
    ISSN: 1432-2234
    Keywords: Polycentric molecules ; Permutational representations ; Symmetry adaption ; Irreducible tensors ; Wigner-Eckart theorem
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The reducible representations of the point groups are generally studied because of their relevance to molecular orbital and vibration theory. Triple correlations within the polyhedra are described by group-theoretical invariants that are related to the permutation representations and termed polyhedral isoscalar factors. These invariants are applied in theorems on matrix elements referring to the symmetry-adapted bases at different centres. Further invariants or geometrical weight factors inter-relate different types of reduced matrix elements of irreducible tensors (generalization of the Wigner-Eckart theorem to the polycentric case). As a demonstration a complete tabulation is given for the point group C 4υ.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527414
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  • 2
    Electronic Resource
    Electronic Resource
    The multi-centre integrals of derivative, spherical GTOs (1980)
    Springer
    Theoretical chemistry accounts 54 (1980), S. 323-332 
    Details
    ISSN: 1432-2234
    Keywords: Multi-centre integrals ; Gauss-Laguerre orbitals ; Talmi-Transformation ; Generalized gradient operator
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The multi-centre integrals of the orbital system Δ n Y lm (∇) exp (−r 2) are evaluated using the Talmi transformation of nuclear shell theory. The integrals are simpler than those of the systems r 2n Y lm(r) exp (−r 2), x l y m z n exp (−r 2), (∂/∂x) l (∂/∂y) m (∂/∂z) n exp (−r 2) and the spherical oscillator functions. The integral types investigated are: overlap, electric dipole transition (momentum operator), kinetic energy, three-centre nuclear attraction, four-centre electronic repulsion, three-centre spin-orbit coupling, and magnetic dipole transition (three-centre integrals of the angular momentum operator).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00552466
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