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  • 1
    Electronic Resource
    Electronic Resource
    On the uncorrelated reference for calculation of properties (1993)
    Springer
    Theoretical chemistry accounts 86 (1993), S. 167-179 
    Details
    ISSN: 1432-2234
    Keywords: Correlation ; Properties ; Polarization propagator ; Coupled Hartree-Fock ; Random phase approximation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary We consider various possibilities for the uncorrelated reference for the calculation of properties. According to the philosophy of Löwdin, to whom this volume is dedicated, the uncorrelated reference state for response properties ought to be taken as the unperturbed Hartree-Fock state for properties of all orders in the applied field. Frequently, however, it is operationally convenient to use the coupled Hartree-Fock like results as a standard of comparison for second- and higher-order properties, even though this is not consistent with Löwdin's choice for the uncorrelated reference state. In this method the reference state is the perturbed Hartree-Fock state. Numerical examples demonstrate a rather large difference between the two uncorrelated references. We consider the pros and cons of each choice.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113522
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  • 2
    Electronic Resource
    Electronic Resource
    The relative importance of temperature and isotope effects on the dipole oscillator strength distribution of H2 (1994)
    Springer
    Theoretical chemistry accounts 89 (1994), S. 375-382 
    Details
    ISSN: 1432-2234
    Keywords: Polarization propagator ; Dipole oscillator strength distribution ; Mean excitation energy ; Hydrogen ; Isotopes ; Temperature
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The calculation of the effects of temperature and isotopic composition on the energy weighted moments of the dipole oscillator strength distribution of H2 in the random phase approximation to the polarization propagator are reported. It is seen that the effect of isotopic composition is small, while that of temperature is of an order accessible to experiment. We find that all the mean excitation energiesI μ, for μ=−1, 0, 1, decrease with temperature as does the dipole oscillator strength momentS(μ) for μ〉0, while the opposite is true for μ〈0. These effects are interpreted in terms of the bond length dependence of the excitation energies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01114108
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    Paper (German National Licenses)
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