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  • Computational Chemistry and Molecular Modeling  (2)
  • 1
    Electronic Resource
    Electronic Resource
    A correlation-energy functional from a correlation-factor model (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 549-557 
    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: In this work, a way to approximate the correlation energy functional starting from a model correlation factor is shown. The problem is addressed by using formally exact properties of the second-order density matrix and actual values of correlation energies for atoms. An Ansatz for the correlation factor is proposed that allows one to derive some known and some new correlation energy density functionals. Results for atomic systems show the reliability of the approach. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490417
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Quadrupole moments, dipole quadrupole A and quadrupole C polarizabilities by means of perturbation theory (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 16 (1979), S. 939-954 
    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: Quadrupole moments, dipole quadrupole polarizability A, and quadrupole polarizability C values have been obtained for a set of organic molecules, in both the ground and first singlet excited states, by means of Rayleigh-Schrödinger perturbation theory. Computations for π systems have been carried out using the PPP-SCF procedure. Results are discussed through the paper and compared with available experimental and theoretical information. Quadrupole moments are shown to be very sensitive to the quality of the wave functions, and the A and C polarizabilities are highly dependent on geometries.
    Additional Material: 8 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560160502
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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