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  • Chemistry  (15)
  • 82.65  (3)
  • 12.20.Fv  (2)
  • Rare earth elements  (2)
  • 13.10.+q  (1)
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  • 1
    ISSN: 1434-601X
    Schlagwort(e): 14.80.Pb ; 13.10. + q ; 12.20.Fv
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract Motivated by the observation of energy- and momentum-correlatede + e − pairs in heavy ion collisions, a search for resonances ine + e − scattering at the corresponding energies has been made. Thee + e − decay channel is analyzed in a time window from ∼ 10−13 s to ∼ 10−11 s with a set-up optimized for low-background detection of delayede + e − decays. The two-photon decay channel of a hypothetical resonance is investigated by measuring the two-photon annihilation-in-flight excitation function. New upper limits for the partiale + e − decay width Γee of a few meV are derived for total centre-of-mass energies √s between 1.78 and 1.92 MeV, taking into account the dilepton as well as the two-photon decay of a neutral resonance.
    Materialart: Digitale Medien
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  • 2
    Digitale Medien
    Digitale Medien
    Springer
    Theoretical chemistry accounts 75 (1989), S. 369-387 
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Rare earth elements
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials for fixed 4f subconfigurations of the rare earth elements La through Lu together with corresponding optimized valence basis sets have been used in SCF and CI(SD) calculations to determine the spectroscopic constants for the energetically low lying superconfigurations of the lanthanide monohydrides, monoxides and monofluorides. The experimentally observed trends in dissociation energies, bond lengths and vibrational frequencies for the ground states of the calculated superconfigurations of the monoxides and monofluorides are well reproduced. The results for the monohydrides are mainly predictions.
    Materialart: Digitale Medien
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  • 3
    Digitale Medien
    Digitale Medien
    Springer
    Theoretical chemistry accounts 75 (1989), S. 173-194 
    ISSN: 1432-2234
    Schlagwort(e): Pseudopotentials ; Rare earth elements
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract Nonrelativistic and quasirelativistic energy-adjusted pseudopotentials and optimized (7s6p5d)/[5s4p3d]-GTO valence basis sets for use in molecular calculations for fixed f-subconfigurations of the rare earth elements, La through Lu, have been generated. Atomic excitation and ionization energies from numerical HF, as well as SCF pseudopotential calculations using the derived basis sets, differ by less than 0.1 eV from numerical HF all-electron results. Corresponding values obtained from CI(SD), CEPA-1, as well as density functional calculations using the quasirelativistic pseudopotentials, are in reasonable agreement with experimental data.
    Materialart: Digitale Medien
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  • 4
    ISSN: 1434-601X
    Schlagwort(e): 13.10.+q ; 12.20.Fv ; 14.80.Pb
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract A monoenergetic positron (e +) beam (ΔT/T〈5·10−4) from the Stuttgart pelletron accelerator and a 4.6 mg/cm2 Be target has been employed to investigatee + e −scattering in the MeV region in a large solid angle with high statistics by means of a novel positionsensitive detector system. Superimposed on the Bhabha scattering, a structure has been found at ane + kinetic energy of 2263 keV (810 keV excitation energy in thee + e −rest frame). From the energy-integrated resonance cross-section of $$\sigma _{res} \cdot \Gamma _{res}^{e^ + e^ - } $$ ≅30 b·eV (c.m.) and the standard resonance cross-section we estimate partial resonance widths $$\Gamma _{res}^{e^ + e^ - } $$ ≅72 meV or 24 meV for total angular momenta J=0 or J=1, respectively. The structure, which has not been predicted within the framework of quantum electrodynamics, coincides with one of the sum energies of the correlatede + e −lines observed in heavy-ion collisions.
    Materialart: Digitale Medien
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  • 5
    Digitale Medien
    Digitale Medien
    Springer
    The European physical journal 15 (1990), S. 79-86 
    ISSN: 1434-6079
    Schlagwort(e): 31.20 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The alternating process of adsorption of Ag+ and trapping of a photoelectron on a (100) AgBr surface is investigated by quantum chemical calculations. The results give some insight into the initial steps of the photographic process (absorption of two photons which lead to the formation of a sublatent image).
    Materialart: Digitale Medien
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  • 6
    Digitale Medien
    Digitale Medien
    Springer
    The European physical journal 6 (1987), S. 193-198 
    ISSN: 1434-6079
    Schlagwort(e): 31.15 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract Having studied free silver clusters by quantum chemical calculations we now present a method to take into account the influence of a silver halide surface on adsorbed silver clusters. The model for the surface will be a silver halide cluster as frozen crystal section. The interactions are discussed in detail; a new bromide pseudopotential may be of special interest. Results with this method will be given in subsequent papers.
    Materialart: Digitale Medien
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  • 7
    Digitale Medien
    Digitale Medien
    Springer
    The European physical journal 6 (1987), S. 287-292 
    ISSN: 1434-6079
    Schlagwort(e): 31.20 ; 36.40 ; 82.65
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Physik
    Notizen: Abstract The adsorption of Ag+ and Ag on a (100) AgBr surface is investigated. Interstitial subsurface sites and incomplete surfaces (with ledges and kinks) are also considered. Equilibrium geometries, adsorption energies and ionization potentials have been calculated. Migration of neutral Ag on the surface and crystal growth of AgBr are discussed, and a comparison with other theoretical results is given.
    Materialart: Digitale Medien
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  • 8
    Digitale Medien
    Digitale Medien
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 157-173 
    ISSN: 0020-7608
    Schlagwort(e): electron correlations ; charge fluctuations ; correlation strength ; chemical bonds ; first-row homonuclear diatomic molecules ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: We investigate, by means of ab initio calculations, the strength of electron correlations within covalent bonds: the first-row homonuclear diatomics serve as test cases. As an appropriate measure of the correlation strength, we introduce the reduction of the mean-square deviations of the electronic charges in localized orbitals forming a bond. A recently developed population analysis in terms of local operators derived from localized molecular orbitals is thereby used. The correlation-strength parameter depends only weakly on dynamical correlations as test calculations demonstrate. Therefore, the full-valence complete active space self-consistent field (CASSCF) approximation is applied in order to study the changes in the correlation strength with changing bond length for different types of bonds. A number of simple rules emerge from this discussion. In addition, we show that charge fluctuations are not only a reliable measure of intrabond correlation effects, but also can be used to monitor intraatomic quasi-degeneracy effects as well as the interdependence within multiple bonds.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 157-173, 1998
    Zusätzliches Material: 12 Ill.
    Materialart: Digitale Medien
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  • 9
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 559 (1988), S. 17-26 
    ISSN: 0044-2313
    Schlagwort(e): Chemistry ; Inorganic Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: New Oxoaluminate KLi4[AlO4]Transparent and colourless single crystals of Kli4[AlO4] have been prepared for the first time by heating mixtures of Li5AlO4 and K2O in the ratio 1:5 [Ni-tube, 950°C, 50 d]. The structure determination [four-circle diffractometer, MoKα, 1699 of 2427 I0 (hkl), R = 7.41%, Rw = 4.3%] proves the monoclinic space group P21/c with a = 554.4(3), b = 1544.1(7), c = 1103.3(6) pm, β = 109.71(5)°, parameters see text. Characterizing are “isolated” AlO4 groups with symmetry nearly Td. The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, these via Mean Fictive Ionic Radii, MEFIR, have been calculated.
    Notizen: Erstmals wurde KLi4[AlO4] durch Erhitzen innig verriebener Gemenge von Li5AlO4 und K2O im molaren Verhältnis 1:5 [Ni-Bömbchen, 950°C, 50 d] dargestellt. Wir erhielten farblose monokline Einkristalle (P21/c) mit a = 554,4(3), b = 1544,1(7), c = 1103,3(6) pm, β = 109,71(5)°.Die Struktur wurde mittels Vierkreisdiffraktometerdaten [MoKα, 1699 von 2427 I0(hkl), R = 7,41%, Rw = 4,3%] bestimmt, Parameter siehe Text. Charakteristisch sind “isolierte” AlO4-Gruppen, Symmetrie nahezu Td. Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, diese über Mittlere Fiktive Ionenradien, MEFIR, wurden berechnet.
    Zusätzliches Material: 5 Ill.
    Materialart: Digitale Medien
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  • 10
    Digitale Medien
    Digitale Medien
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 564 (1988), S. 45-60 
    ISSN: 0044-2313
    Schlagwort(e): Chemistry ; Inorganic Chemistry
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Beschreibung / Inhaltsverzeichnis: Novel Oxoplumbates(II) with Isolated Anion Structure: Rb4[PbO3] and Cs4 [PbO3]For the first time Rb4[PbO3] have been prepared as single crystals. The structure determination (four-circle diffractometer data) [Rb4[PbO3]: 1818 I0 (hkl), MoKα, R = 6.49%, Rw = 6.83%, space group Pbca (a = 681.2(1), b = 1178.7(1), c = 1979,9(1) pm), Z = 8; Cs4[PbO3]: 3663 Io (hkl), AgKα, R = 11.35%, Rw = 9.82%, space group P21 (a = 1188.1(2), b = 734.4(1), c = 1176.2(2) pm, β = 111.52(2)°), Z = 4] proves in both cases the expected “isolated” [PbO3] groups. Comparing the oxides the arrangements of these groups shows surprising differences (see text). The Madelung Part of Lattice Energy, MAPLE, and Effective Coordination Numbers, ECoN, have been calculated.
    Notizen: Erstmals dargestellt wurden Rb4[PbO3] und Cs4[PbO3] in Form von Einkristallen. Nach der Strukturbestimmung mit Vierkreisdiffraktometerdaten [Rb4[PbO3]: 1818 I0 (hkl), Mokα, R = 6,49%, Rw = 6,83%, Raumgruppe Pbca (a = 681,2(1), b = 1178,7(1), c = 1979,9(1) pm), Z = 8; Cs4[PbO3]: 3663 Io (hkl), AgKα, R = 11,35%, Rw = 9,82%, Raumgruppe P21 (a = 1188,1(2), b = 734,4(1), c = 1176,2(2) pm, β = 111,52(2)°), Z = 4] liegen bei beiden Oxiden „isolierte“ [PbO3]-Gruppen von, deren Anordnung zueinander sich jedoch grundsätzlich unterscheidet, (Einzelheiten vgl. Text). Der Madelunganteil der Gitterenergie, MAPLE, und Effektive Koordinationszahlen, ECoN, werden angegeben.
    Zusätzliches Material: 3 Ill.
    Materialart: Digitale Medien
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