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  • 1995-1999  (244)
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  • 1
    Monograph available for loan
    Monograph available for loan
    Akzeptanzprobleme bei der Ausweisung von Großschutzgebieten (1999)
    Frankfurt am Main : Peter Lang
    Details Availability
    Call number: PIK N 076-00-0441
    Type of Medium: Monograph available for loan
    Pages: 268 p.
    ISBN: 3631351860
    Series Statement: Europäische Hochschulschriften: Reihe 42, Ökologie, Umwelt und Landespflege 24
    Location: A 18 - must be ordered
    Branch Library: PIK Library
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  • 2
    Electronic Resource
    Electronic Resource
    1/f noise as an early indicator of electromigration damage in thin metal films (1996)
    Woodbury, NY : American Institute of Physics (AIP)
    Applied Physics Letters 68 (1996), S. 1198-1200 
    Details
    ISSN: 1077-3118
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Electromigration in thin films of aluminium and aluminium alloys is shown to lead to stepwise increases of the electrical 1/f noise. These are attributed to the generation of highly mobile defect configurations by a nucleation-and-growth process. It is conjectured that among them may be the defects that are responsible for the eventual failure of VLSI electronic devices by electromigration damage. 1/f noise promises to be an early indicator of this damage. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.115967
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  • 3
    Electronic Resource
    Electronic Resource
    Naturally Occurring Arsenic in Sandstone Aquifer Water Supply Wells of Northeastern Wisconsin (1999)
    Oxford, UK : Blackwell Publishing Ltd
    Ground water monitoring & remediation 19 (1999), S. 0 
    Details
    ISSN: 1745-6592
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Energy, Environment Protection, Nuclear Power Engineering , Geosciences
    Notes: The U.S. Environmental Protection Agency (EPA) maximum contaminant level (MCL) of 50 μg/L for arsenic was exceeded in 86 of 2125 water supply wells sampled over a broad geographic range in pails of Drown. Outagamie and Winnebago Counties, Wisconsin. The hydrologic and geochemical properties of the area were examined and the source of arsenic was determined to be natural, Ground water collected from two geologic formations, the St. Peter Sandstone and the overlying Platteville/Galena Dolomite, was found to be the principal source of the elevated arsenic concentrations. These two Formations supply a large portion of eastern Wisconsin private wells with their drinking water.Three wells were found within Outagamie County to have an unusually low pH. Results suggest that the cause of the low pH in these wells is of natural origin induced by the oxidation of iron sulfide minerals. In this reaction iron sulfide minerals are oxidized. forming sulfuric acid causing a low pH and a high concentration of various metals to leach from native rock formations into the water supply.Based on the data gathered from this study, an arsenic advisory area was designated for both Outagamie and Winnebago Counties. Guidelines were developed for well drillers and owners constructing new wells within the advisory area to reduce the likelihood of arsenic presence in the water supply. Fifteen wells containing arsenic exceeding the MCL were successfully reconstructed or new wells were constructed based on the guidelines developed. These constructions substantially reduced arsenic levels in the well water supplies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1745-6592.1999.tb00212.x
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  • 4
    Electronic Resource
    Electronic Resource
    The accuracy of the pseudopotential approximation. I. An analysis of the spectroscopic constants for the electronic ground states of InCl and InCl3 using various three valence electron pseudopotentials for indium (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 2050-2062 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Spectroscopic constants for InCl and InCl3 are determined by a coupled cluster procedure using relatively large basis sets and an energy-consistent semilocal three valence electron pseudopotential for indium. Possible errors within the pseudopotential approximation are discussed in detail by comparison of available pseudopotentials adjusted through different techniques. Core-polarization corrections and the deviation from a point core approximation are discussed. These corrections, however, do not lead to more accurate bond distances as compared to the experimental results. Differently adjusted three valence electron pseudopotentials yield quite different results for the bond distances of InCl and InCl3. The single-electron adjusted energy-consistent pseudopotential of Igel-Mann et al. [Mol. Phys. 65, 1321 (1988)] yields the best results and therefore, this pseudopotential has been chosen for all further investigations on molecular properties. The Dunham parameters for InCl are calculated by solving the vibrational-rotational Schrödinger equation numerically. A finite field technique is used to determine the dipole moment and dipole-polarizability of diatomic InCl. The dependence of several molecular properties on the vibrational quantum state is determined by calculating the expectation value Pn=〈n||P(R)||n〉, where P(R) is the distance dependent molecular property. The P(R) curves show strong linear behavior and therefore, the shape of the Pn curve is mostly determined by anharmonicity effects in the InCl potential curve. For the vibrational ground state, ||0〉, the calculated property P0 deviates only slightly from the property determined directly at the equilibrium distance, Pe. There is in general satisfying agreement of our calculated values with available experimental results. However, it is concluded that in order to obtain very accurate spectroscopic constants a small core definition for indium has to be preferred. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468727
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  • 5
    Electronic Resource
    Electronic Resource
    Ab initio energy-adjusted pseudopotentials for the noble gases Ne through Xe: Calculation of atomic dipole and quadrupole polarizabilities (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 8942-8952 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Nonrelativistic and one-component relativistic energy-adjusted ab initio pseudopotentials for the noble gases neon through xenon are presented together with corresponding optimized valence basis sets. To account for nonscalar relativistic effects the relativistic pseudopotentials are supplemented with effective spin–orbit potentials. The reliability of the presented pseudopotentials is demonstrated in atomic test calculations on ionization potentials and spin–orbit splittings in comparison with nonrelativistic and relativistic all-electron calculations as well as experimental data. Together with extended valence basis sets the pseudopotentials are applied in calculations on the static dipole and quadrupole polarizabilities of the noble gas atoms. The best values, computed at the coupled-cluster level of theory [CCSD(T)], for the dipole and quadrupole polarizabilities of the noble gases are 2.69a30 and 7.52a50 for Ne, 11.07a30 and 52.25a50 for Ar, 17.06a30 and 97.39a50 for Kr, and 27.66a30 and 209.85a50 for Xe. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468948
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  • 6
    Electronic Resource
    Electronic Resource
    Analysis of large-scale multi-configuration self-consistent field wave functions by expectation values of local operators (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 2353-2363 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We have developed a method to analyze multi-configuration self-consistent field wave functions for open-shell systems, which may consist of a very large number of Slater determinants, by calculating their expectation values for (local) one- and two-particle operators in a numerically efficient way. Although the proposed formalism is fully general and applies to any operators referring to a subset of arbitrary orthogonal molecular orbitals, the local operators we use here are defined in terms of localized molecular orbitals. This choice permits to perform a chemically intuitive analysis of the local spin, population and charge fluctuation, also allowing to study electron correlation effects in chemical bonding. We present some applications for ionic and covalent systems considering four small molecules, H2, N2, H2O and CH4, as well as a binary transition metal complex, [Fe2S6]6−. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.472102
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  • 7
    Electronic Resource
    Electronic Resource
    The accuracy of the pseudopotential approximation. II. A comparison of various core sizes for indium pseudopotentials in calculations for spectroscopic constants of InH, InF, and InCl (1996)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 105 (1996), S. 1052-1059 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Small- and medium-core pseudopotentials representing [Ar]3d10- and [Kr]-like cores, respectively, have been adjusted for the In atom, supplementing the energy-consistent three-valence-electron large-core ([Kr]4d10 core) pseudopotential of the Stuttgart group. The performance of these potentials is tested against those of other groups and against experiment, in calculations for the ground-state potential curves of InH, InF, and InCl, both at the self-consistent-field and correlated levels. The role of the core size is discussed, and systematic errors of large- and medium-core pseudopotentials are analyzed. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.471950
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  • 8
    Electronic Resource
    Electronic Resource
    The 1 and 2 1Π twin states of KRb revisited (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 2541-2543 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: We performed new ab initio calculations with a core-polarization-potential treatment of the core-valence correlation for the ground and the two first 1Π excited states of the KRb dimer. Contrary to a previous result [Phys. Rev. A 51, 1929 (1995)], the potential curves obtained are now in perfect agreement with recent experimental studies. However, it is shown that the qualitative discussion given previously remains valid.© 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.473977
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  • 9
    Electronic Resource
    Electronic Resource
    Monte Carlo simulations of hydrophobic polyelectrolytes: Evidence of complex configurational transitions (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 111 (1999), S. 6069-6081 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Off-lattice Monte Carlo simulations, including electrostatic and Lennard-Jones potentials, are performed to investigate at the limit of counterion condensation the dilute conformations of quenched polymer chains in poor solvent conditions. The Monte Carlo (MC) search procedure is improved to achieve dense conformations in the limit of both strong attractive and repulsive interaction potentials. Configurational properties such as the radius of gyration, and single chain structure factors are calculated as a function of attractive monomer–monomer interactions, ionic concentration, and monomer number. It is observed that hydrophobic polyelectrolytes exhibit a large variety of conformations compared to flexible or semiflexible polyelectrolytes without hydrophobic groups. MC results demonstrate that there is a range of electrolyte concentration and hydrophobicity for which polymers exhibit exotic but stable conformations, namely the pearl necklace and the cigar-shape conformation. It is shown that by gradually increasing the monomer hydrophobicity of a strong polyelectrolyte, it undergoes a cascade of transitions from an extended structure to a pearl necklace, a pearl necklace to a cylinder, and a cylinder to a coil, successively. Smooth transitions are observed when competition between hydrophillic and hydrophobic interactions is important, whereas sharp transitions are obtained in the other cases. A good agreement is observed with the theoretical description of weakly charged polyelectrolytes in poor solvent conditions. To have an insight of the spatial organization of the chain monomers, scattering functions are calculated for each characteristic conformation. It is shown that large changes in the scattering curve profiles can be expected when the hydrophobicity of the backbone has a definite influence on the chain dimensions. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.479905
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  • 10
    Electronic Resource
    Electronic Resource
    Massif Central (France): new constraints on the geodynamical evolution from teleseismic tomography (1995)
    Oxford, UK : Blackwell Publishing Ltd
    Geophysical journal international 121 (1995), S. 0 
    Details
    ISSN: 1365-246X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: The Massif Central, the most significant geomorphological unit of the Hercynian belt in France, is characterized by graben structures which are part of the European Cenozoic Rift System (ECRIS) and also by distinct volcanic episodes, the most recent dated at 20 Ma to 4000 years BP. In order to study the lithosphere-asthenosphere system beneath this volcanic area, we performed a teleseismic field experiment.During a six-month period, a joint French-German team operated a network of 79 mobile short-period seismic stations in addition to the 14 permanent stations. Inversion of P-wave traveltime residuals of teleseismic events recorded by this dense array yielded a detailed image of the 3-D velocity structure beneath the Massif Central down to 180 km depth. The upper 60 km of the lithosphere displays strong lateral heterogeneities and shows a remarkable correlation between the volcanic provinces and the negative velocity perturbations. The 3-D model reveals two channels of low velocities, interpreted as the remaining thermal signature of magma ascent following large lithospheric fractures inherited from Hercynian time and reactivated during Oligocene times. The teleseismic inversion model yields no indication of a low-velocity zone in the mantle associated with the graben structures proper. The observation of smaller velocity perturbations and a change in the shape of the velocity pattern in the 60–100 km depth range indicates a smooth transition from the lithosphere to the asthenosphere, thus giving an idea of the lithosphere thickness. A broad volume of low velocities having a diameter of about 200 km from 100 km depth to the bottom of the model is present beneath the Massif Central. This body is likely to be the source responsible for the volcanism. It could be interpreted as the top of a plume-type structure which is now in its cooling phase.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1365-246X.1995.tb03509.x
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