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  • 1
    Electronic Resource
    Electronic Resource
    Electronic structure of main-group-element-centered octahedral gold clusters (1991)
    s.l. : American Chemical Society
    Inorganic chemistry 30 (1991), S. 3986-3994 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00021a005
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  • 2
    Electronic Resource
    Electronic Resource
    A molecular orbital study of bonding and ionization energies in pentavalent uranium imide/amide complexes (1992)
    s.l. : American Chemical Society
    Inorganic chemistry 31 (1992), S. 577-581 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00030a010
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  • 3
    Electronic Resource
    Electronic Resource
    Electronic structure of octahedral copper(I) cluster complexes: hexahydridohexakis(phosphine)hexacopper and carbidohexakis(phosphine)hexacopper(2+) (1993)
    s.l. : American Chemical Society
    Inorganic chemistry 32 (1993), S. 880-887 
    Details
    ISSN: 1520-510X
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ic00058a022
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  • 4
    Electronic Resource
    Electronic Resource
    Molecular photo cross sections with the LCGTO–Xα method using Stieltjes imaging (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 5563-5572 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A method for calculating and symmetry analyzing total molecular photoionization cross sections is presented. The technique is based on the LCGTO–Xα method and employs Stieltjes imaging. It allows applications to molecular systems comparable in size to those treated so far with the continuum multiple-scattering Xα method, but avoids the pitfalls of the muffin-tin approximation to the electronic potential. Photo cross sections for valence ionization of CO are found in good agreement with experiment and with previous calculations. From a final state symmetry analysis for the 1π level, the absence of kσ* shape resonance which appears in the 4σ and the 5σ ionization channels is attributed to small transition moments. This is in contrast to a previous treatment where this difference has been rationalized as caused by a channel dependent final state potential. The photoionization cross sections for the four highest valence orbitals of benzene were calculated in better agreement with experiment than found in a previous Xα–SW treatment. The improvement is especially significant for the 1e1g(π) highest occupied molecular orbital where at least part of the experimentally observed structures are attributed to shape resonances. Some of the observed resonance features in the valence orbital photo cross sections of benzene were identified with resonances found in carbon K-shell ionization.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459626
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  • 5
    Electronic Resource
    Electronic Resource
    Modeling of lateral interactions in densely packed adsorbate overlayers: How far do chemisorbed C2N2 molecules tilt on a Ni(110) surface? (1991)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 94 (1991), S. 3276-3279 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: It is proposed to investigate geometric arrangements in chemisorption systems by standardized force fields. This "molecular modeling'' technique is particularly simple to apply to densely packed adsorption layers with dominating nonbonding interactions where the substrate essentially acts as a template for interadsorbate distances. The approach is exemplified for Ni(110/c(2×2)C2N2. Tilting of the molecular axis by about 20–30 degrees with respect to the surface (the molecules oriented perpendicularly to the troughs) is deduced, supporting a corresponding interpretation of angular resolved photoemission data.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.459799
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  • 6
    Electronic Resource
    Electronic Resource
    Chemisorption of sulfur on nickel: A study of cluster convergence in the linear combination of Gaussian-type orbitals local density functional approach (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 6578-6590 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Chemisorption of sulfur at the (100), (110), and (111) surface of nickel has been studied, using the linear combination of Gaussian-type orbitals local density functional (LCGTO-LDF) method. Employing various cluster models consisting of 11 to 29 substrate atoms, adsorption at the experimentally known sites has been considered. Besides the equilibrium distance and the force constant of the vertical adsorbate motion, the dynamical dipole moment was evaluated and it turned out to provide a sensitive probe of cluster convergence. The influence of atoms from the third substrate layer on the various observables is found to be considerable in some cases. With increasing cluster size, bond lengths are stabilized to 0.02 A(ring), frequencies to 20 cm−1, and dipole moments to 0.1 D. The converged results agree very well with experiment. Adsorption induced population changes are restricted to only four to six neighboring substrate atoms of the modifier atom. However, energy resolved charge density differences reveal a possible mechanism for the transmission of the long-range electronic effects caused by the adatom.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467067
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  • 7
    Electronic Resource
    Electronic Resource
    Charge separation and covalent bonding in metal oxide surfaces: A local density functional study on the MgO(001) surface (1994)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 100 (1994), S. 6826-6836 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A first principles local density functional investigation on extended, two-dimensional periodic slab models of the MgO(001) surface is performed, using the linear combination of Gaussian-type orbitals (LCGTO) technique as implemented in the FILMS program package. Stimulated by recent theoretical evidence for a reduced charge separation in MgO(001), a detailed analysis of the charge distribution and its influence on the electrical field above the surface is carried out. Two different methods to quantify the charge separation in the ionic substrate are employed, a local one based on the topological atom approach and a global one derived from the Madelung field of the surface near potential adsorbates. Both procedures lead to a charge separation significantly (10%–20%) below the nominal ionic value of ±2 a.u. A variational atomic orbital analysis is utilized to discuss the origin of the Mg 3s and 3p structures discernible in the crystal orbitals of the MgO slab systems. They are identified as covalent magnesium valence orbital admixtures to the oxygen dominated valence bands in consistence with the reduced charge separation. Their influence on the cohesive energy of crystalline MgO, however, is found to be only 5% (∼0.5 eV).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.467042
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  • 8
    Electronic Resource
    Electronic Resource
    Search for non-Newtonian gravitation—a gravimetric experiment in a hydroelectric lake (1990)
    Oxford, UK : Blackwell Publishing Ltd
    Geophysical journal international 101 (1990), S. 0 
    Details
    ISSN: 1365-246X
    Source: Blackwell Publishing Journal Backfiles 1879-2005
    Topics: Geosciences
    Notes: In August 1988 gravity measurements were made during 22 days in the Hornberg pumped-storage reservoir in the southern Black Forest, SW Germany. Water-level changes with daily variations of 5-22 m and the Earth tides produced gravity signals which were recorded digitally with six LaCoste-Romberg field gravimeters above and below the water level in a 60 m high tower. The reservoir geometry is well known, and water level could be measured continuously with high accuracy. The purpose of the experiment was to search in the gravity signals for deviations from Newton's gravitational law due to a newly postulated interaction (‘fifth force’) whose range is somewhere between 1 and 1000 m. The search technique is to construct residual signals, i.e. to subtract from observed gravity known effects such as the Newtonian attraction of the moving water masses and the Earth tides, and to search by regression analysis in the residual signal for a residual component proportional to the Newtonian attraction; this component could be of non-Newtonian origin. Residual water signals with amplitudes of 0. 25 ± 0.4 per cent of the Newtonian water signal were found. This value implies negative evidence for a residual water signal and, hence, for non-Newtonian gravitation. The experiment can also be considered as one for the measurement of the gravitational constant at effective mass separations of 40–70 m. The deviation from the laboratory value is also 0.25 ± 0.4 per cent and thus not significantly different from zero. The main limitation of the Hornberg experiment is due to calibration errors of the gravimeters used of 0.2–0.4 per cent, which were revealed by comparison of the records of neighbouring instruments.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1111/j.1365-246X.1990.tb06572.x
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  • 9
    Electronic Resource
    Electronic Resource
    Intermediate neglect of differential overlap spectroscopic studies on lanthanide complexes (1992)
    Springer
    Theoretical chemistry accounts 81 (1992), S. 201-222 
    Details
    ISSN: 1432-2234
    Keywords: INDO method for lanthanides ; Spin-orbit interaction ; Electronic spectra ; Lanthanide monoxides
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The Intermediate Nelgect of Differential Overlap model for spectroscopy has been extended to lanthanide complexes by including spin-orbit coupling. The method uses atomic spectroscopy and model Dirac-Fock calculations on the lanthanide atoms and ions to obtain ionization potentials, Slater-Condon factors and basis sets. The spin-orbit interaction strength, ζ(nl), is acquired from atomic spectroscopy, and only one-center terms are formally included. Calculation then proceeds using one open-shell operator for all sevenf-orbitals initially assumed degenerate to generate starting non-relativistic molecular orbitals for the subsequent configuration-interaction and spin-orbit calculation. Calculations are performed on the monoxides La, Ce, Gd, and Lu where there are ample experimental assignments. In general, the results are quite good, suggesting that the calculated energies, oscillator strengths and spin-orbit splittings can be used with success in assigning spectra, even in those cases wherejj-coupling is of intermediate strength.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01118562
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  • 10
    Electronic Resource
    Electronic Resource
    Alkali adsorption on the Al(001) surface (1992)
    Springer
    The European physical journal 89 (1992), S. 355-359 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The chemisorption of Na on the Al(001) surface has been studied by 2D bandstructure calculations on slab models using a density functional STO-LCAO method. Two slab models of three and five layers of substrate atoms have been used. Overlayers of the structuresp(2×2),c(2×2) andp(1×1), representing coverages of a quarter, a half and a full atomic monolayer of sodium atoms, respectively, have been investigated. The electronic structure of the adatoms and the charge transfer to the substrate are discussed. Satisfactory agreement with experiment is obtained for the adsorption induced change of the work function, correctly reproducing its monotonic character.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01318168
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