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  • American Institute of Physics (AIP)  (2)
  • Blackwell Publishing Ltd  (1)
  • 1995-1999  (3)
  • 1
    Electronic Resource
    Electronic Resource
    On the size-dependence of the static self-energy in propagator calculations (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 3578-3588 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Various approximations are used currently to evaluate the static part Σ(∞) of the self-energy or optical potential in molecular Green's function calculations. Since its expansion is ruled out by the linked-cluster theorem, one generally assumes a size-intensive behavior of Σ(∞) in the thermodynamic limit of an infinite system. A detailed analysis of this size-dependence property is conducted using the formulation of crystalline orbitals (CO) for stereoregular polymers. In spite of the linked-cluster theorem, this study provides evidence for a logarithmic divergence with respect to the size of a chain for some forms of Σ(∞), computed with common approximation schemes. This is the direct outcome of the long-range character of the Coulombic interaction and can be related to a violation in the number of particles within the system. A proper size-intensive behavior implies an exact cancellation of the logarithmically divergent behavior of antigraphs. The conclusions drawn from CO analysis are confirmed by numerical tests on model oligomer systems. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470241
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  • 2
    Electronic Resource
    Electronic Resource
    Evidence for a partial breakdown of the molecular orbital picture in the ionization spectra of large saturated hydrocarbons (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 7583-7596 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The x-ray photoionization spectra of large saturated hydrocarbons have been investigated by means of one-particle Green's function calculations. These spectra saturate overall rather quickly to their asymptotic form with increasing system size. The results obtained indicate a severe breakdown of the molecular orbital picture of ionization above a binding energy threshold of about 23 eV, for n-alkane chains ranging from n-propane to n-nonane, or cycloalkane compounds such as cyclobutane, cyclopentane, and cyclohexane. In spite of the fast multiplication of satellite solutions, shake-up lines remain confined above that threshold, as a result of the delocalization properties of one-electron canonical states. The ring closure is shown to emphasize the dispersion of photoionization intensity into satellites. Conformational changes, on the other hand, have only marginal effects on the convoluted correlation bands. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472585
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  • 3
    Electronic Resource
    Electronic Resource
    Changes in trace metal species and other components of the rhizosphere during growth of radish (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Plant, cell & environment 18 (1995), S. 0 
    Details
    ISSN: 1365-3040
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Biology
    Notes: Changes in the properties of soil solution in the rhizosphere of developing radish plants were investigated. Variations in these properties were expected to affect the distribution and speciation of metals in the soil and soil solution. Applications of essential nutrients were linked to plant transpiration rates and prevented excess addition of nutrient ions, so that subtle changes in soil solution composition would not be obscured. Soil solution pH, the concentration of dissolved organic carbon (DOC) and the concentrations of major and trace elements in solution were found to vary over time. Strict control of fertilizer additions led to the maintenance of a relatively low ionic strength in the soil solution, and under such conditions trace metal solubility appeared to be highy influenced by the concentration of DOC. A chemical speciation analysis was performed which showed that, while dissolved Cd and Zn were largely uncomplexed in unplanted soil, Cd and Zn in the rhizosphere existed mainly as complexed forms. It is hypothesized that this is partly a result of Ca-metal-ligand equilibrium in solution, with higher Ca concentrations in unplanted soil leading to more of the Cd and Zn in solution existing in the uncomplexed state. Changes in the concentrations of uncomplexed Cd and Zn with time gave the best correlations with changes in plant uptake of these metals over time, supporting the hypothesis that plants mainly absorb the free metal ion from soil solution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1365-3040.1995.tb00577.x
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