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  • Artikel  (4)
  • general  (2)
  • Gauss-Laguerre orbitals  (1)
  • LCAO, symmetry adapted  (1)
  • 1
    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)
    Volltext
  • 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/BF02399012
    Standort Signatur Erwartet Verfügbarkeit
    BibTip Andere fanden auch interessant ...
    Artikel (Nationallizenzen)
    Volltext
  • 3
    Digitale Medien
    Digitale Medien
    Symmetry adaption reduced to tabulated quantities (1977)
    Springer
    Theoretical chemistry accounts 44 (1977), S. 279-291 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Symmetry-adaption formula ; LCAO, symmetry adapted ; Symmetry coordinates
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The aim of this paper is to give an algebraic formula for symmetry-adapted linear combinations avoiding intuitive or laborious projection operator techniques. By utilization of the tabulated Clebsch-Gordan coefficients and surface harmonics of the point-groups the symmetry-adapted linear combinations are given in formula (4). A five-step algorithm is proposed and the example of a tetrahedron worked out. The relation to methods using site symmetry is discussed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF00551170
    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
    Standort Signatur Erwartet Verfügbarkeit
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    Artikel (Nationallizenzen)
    Volltext
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