ALBERT

All Library Books, journals and Electronic Records Telegrafenberg

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
Filter
  • Computational Chemistry and Molecular Modeling  (2)
  • Normal vibrations  (1)
  • Permutational representations  (1)
  • Polycentric molecules  (1)
Collection
Keywords
Publisher
Years
  • 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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    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
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Electrostatic interaction for arbitrary point groups, configurations, and coupling schemes (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 753-773 
    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 electrostatic interaction for arbitrary symmetry (including non-simply reducible point groups), different coupling schemes, and several open shells is discussed from a common viewpoint using the particle-number representation (second quantization). The different coupling schemes simply arise from a different interpretation of the relevant symmetry group. Using the adjective CFPS of the preceding paper, the interaction within several open shells can be calculated. In the case of one-center expansions like ligand field theory the many-particle matrix elements are directly expressed by the radial Slater integrals using isoscalar factors. An example of the formalism is worked out. By the way the unitary transformations between strong and weak field coupling schemes are expressed recursively in the number of particles.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180310
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 4
    Electronic Resource
    Electronic Resource
    One- and two-particle fractional parentage for arbitrary point groups, configurations, and coupling schemes (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 735-752 
    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 fractional parentage coefficients (CFPS) for arbitrary symmetry (including non-simply reducible point groups), different coupling schemes, and several open shells are discussed with emphasis on the common features. The differences between the coupling schemes arise merely from a different interpretation of the relevant symmetry group. The formulation uses the particle-number representation (so-called second quantization), in which the CFPS appear as the reduced matrix elements of the creation or annihilation operators. This shows, that there is no principal difference in the fractional parentage scheme of one or several open shells. For the latter case the theory of adjective CFPS is worked out and applied to an example of octahedral symmetry.
    Additional Material: 13 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180309
    Location Call Number Expected Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...