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  • for multiplet states  (2)
  • Gauss-Laguerre orbitals  (1)
  • Normal vibrations  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Symmetry adaption (1978)
    Springer
    Theoretical chemistry accounts 49 (1978), S. 211-222 
    Details
    ISSN: 1432-2234
    Keywords: Force constants ; Symmetry coordinates ; Normal vibrations ; Tetrahedral molecule
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The matrix of force constants of a symmetric molecule is reduced to its invariants (nearly diagonal form). For the case of distance dependent potentials these invariants are expressed by the derivations of the potentials and geometric factors. For the purpose of parametrization the inversions of these formulae are derived. The general equilibrium condition and the elimination of the translational and rotational coordinates are discussed. The example of the tetrahedral AB4 structure is worked out.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00550032
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  • 2
    Electronic Resource
    Electronic Resource
    Eine allgemeine Charakterenformel für Multiplett-Zustände (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 245-250 
    Details
    ISSN: 1432-2234
    Keywords: Character formula ; general ; for multiplet states
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00553750
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  • 3
    Electronic Resource
    Electronic Resource
    Eine allgemeine Charakterenformel für Multiplett-Zustände (1974)
    Springer
    Theoretical chemistry accounts 34 (1974), S. 245-250 
    Details
    ISSN: 1432-2234
    Keywords: Character formula ; general ; for multiplet states
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02399012
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  • 4
    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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