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  • Atomic, Molecular and Optical Physics  (2)
  • Generalized gradient operator  (1)
  • 1
    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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  • 2
    Digitale Medien
    Digitale Medien
    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
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: 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.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180310
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
    Digitale Medien
    Digitale Medien
    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
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: 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.
    Zusätzliches Material: 13 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560180309
    Standort Signatur Erwartet Verfügbarkeit
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