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  • 1
    Electronic Resource
    Electronic Resource
    Dynamical analysis of correlated wavefunctions (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 853-865 
    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: A comparative dynamical analysis of several quasi-exact wavefunctions for helium has been carried out by computing their corresponding correlation coefficients. The aim is to use the resulting information to study the correlation included in approximate wavefunctions within the factor correlation model. Information about the possibility of making simplifications in the approximate wavefunctions and about the flexibility of the quasi-exact wavefunctions is also obtained.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300614
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    MO-LCAO-Calculations on polymethines. V. PPP-type calculations and configuration analyses of simple prototype dyes in terms of molecular subsystems (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 259-269 
    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 order to elucidate certain controversies in interpreting the π-electronic structure of some simple quinone and indigo dyes the Pariser-Parr-Pople SCβ,γ-wave-functions have been subjected to configuration analyses. Whereas 2,5-diamino-quinone (1) can be excellently represented by coupling of two trimethine-merocyanine chains, the analogous consideration is less appropriate with bispyrrolindigo (2). In this case the results of the configuration analyses indicate clearly the limited applicability of the Longuet/Higgins-Murrell-method.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110206
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Estimation of minima in 1A1 states of the ozone molecule (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 375-383 
    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: Calculations have been made at the minima of the X1A1 ground state of the ozone molecule. The equilibrium geometries have been obtained by means of CID calculations. The criterion adopted for the choice of configurations gives realistic results. CIPSI calculations at the two minima lead to an estimated gap of 0.92 eV between them.Our results agree with the analysis of previous theoretical works on the relative stability of open and cyclic zone structures, showing that the D3h minimum is stable relative to the ground state dissociation limit.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340406
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Atomic energy levels from configuration interaction calculations with relativistic corrections (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 325-330 
    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: It is shown that configuration interaction calculations, with inclusion of the relativistic corrections, constitute an appropriate approach for the prediction of atomic energy levels and that results of experimental accuracy are possible given the availability of large-scale, fast computers. The results obtained for He through F emphasize both the practical difficulties to be encountered and the possibility of predictions with less than 1% error.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350209
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    Paper (German National Licenses)
    Fulltext
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