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  • Artikel  (4)
  • general  (2)
  • Gauss-Laguerre orbitals  (1)
  • Polycentric molecules  (1)
  • 1
    Digitale Medien
    Digitale Medien
    Permutation representations in molecular symmetry (1988)
    Springer
    Theoretical chemistry accounts 73 (1988), S. 247-277 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Polycentric molecules ; Permutational representations ; Symmetry adaption ; Irreducible tensors ; Wigner-Eckart theorem
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: 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.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00527414
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Digitale Medien
    Digitale Medien
    Eine allgemeine Charakterenformel für Multiplett-Zustände (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 245-250 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Character formula ; general ; for multiplet states
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Starting from the symmetry groupG × SU(2) for the special case of negligible spin-orbit coupling, a general character formula is derived for them-tuplet representation, which is realized in the space of state functions ofn-electron systems in fields with symmetryG. Apart from the characters of the initial representation for the single electron space function, the formula only contains the number of particlesn and the multiplicitym.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00553750
    Standort Signatur Erwartet Verfügbarkeit
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    Artikel (Nationallizenzen)
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  • 3
    Digitale Medien
    Digitale Medien
    Eine allgemeine Charakterenformel für Multiplett-Zustände (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 245-250 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Character formula ; general ; for multiplet states
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Starting from the symmetry groupG × SU(2) for the special case of negligible spin-orbit coupling, a general character formula is derived for them-tuplet representation, which is realized in the space of state functions ofn-electron systems in fields with symmetryG. Apart from the characters of the initial representation for the single electron space function, the formula only contains the number of particlesn and the multiplicitym.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02399012
    Standort Signatur Erwartet Verfügbarkeit
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    Artikel (Nationallizenzen)
    Volltext
  • 4
    Digitale Medien
    Digitale Medien
    The multi-centre integrals of derivative, spherical GTOs (1980)
    Springer
    Theoretical chemistry accounts 54 (1980), S. 323-332 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Multi-centre integrals ; Gauss-Laguerre orbitals ; Talmi-Transformation ; Generalized gradient operator
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: 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).
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00552466
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    Artikel (Nationallizenzen)
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