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  • Articles  (86)
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  • Articles  (86)
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  • 11
    Electronic Resource
    Electronic Resource
    A linear combination of Gaussian-type orbitals (LCGTO) Xα study of ferrocene: The metal-to-ring distance and ionization potentials (1986)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 84 (1986), S. 5967-5968 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The metal-to-ring distance of ferrocene, Fe(C5H5)2, has been optimized using the LCGTO-Xα method. The resulting distance is 0.047 A(ring) shorter than the experimental value of 1.65 A(ring). The corresponding symmetric stretching frequency of 331 cm−1 shows good agreement with experiment (303 cm−1). The two lowest (Fe 3d derived) ionization potentials are calculated almost degenerate but in reverse order compared to experiment (2A'1 below 2E2). The errors of all these results are discussed in the light of known inadequacies of the local density approximation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.450854
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  • 12
    Electronic Resource
    Electronic Resource
    Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001) (1998)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 108 (1998), S. 9868-9876 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A detailed first-principles density functional analysis of the geometric and electronic properties of ethylene adsorbed on the dimer reconstructed Si(001)-(2×1) surface is presented. This theoretical study was carried out in close reference to a recent angle-resolved photoemission spectroscopy investigation of the same adsorption system. Adsorbate weighted Kohn-Sham one-particle spectra are calculated and compared to the band structure derived from the angle-resolved photoemission spectra. In addition, the symmetry character of the concomitant Bloch waves is determined to yield information which can directly be related to the results of a dipole selection rule analysis of the corresponding photoemission signals. Total energy minimization of a model slab reveals a distortion of the adsorption complex at saturation coverage to local C2 symmetry involving an 11° rotation of the ethylene molecule around the surface normal and a 27° twist of the methylene groups around the CC axis. This finding is confirmed by a comparison of the calculated band dispersions with those found in the angle-resolved ultraviolet photoelectron spectroscopy (ARUPS) experiments. The driving forces for the distortion of the adsorption complex can be traced to direct Pauli repulsion between the hydrogen atoms of neighboring ethylene molecules and to a bonding overlap contribution from the ethylene 1b2g-derived orbitals of the adlayer. © 1998 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.476425
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  • 13
    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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  • 14
    Electronic Resource
    Electronic Resource
    The adsorption of acetylene on Ni(110): An experimental and theoretical study (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 102 (1995), S. 9709-9724 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The adsorption of acetylene on Ni(110) was investigated by temperature programmed desorption (TPD), low energy electron diffraction (LEED), angle resolved ultraviolet-photoelectron spectroscopy (ARUPS), and near edge x-ray absorption fine structure (NEXAFS) measurements, as well as by detailed model cluster calculations and slab model band structure calculations. By combining the experimental results and those of the cluster studies an orientation of the molecules is deduced with the C–C axis parallel to the surface and preferentially aligned along the substrate troughs ([11¯0] azimuth) as well as with a highly coordinated adsorption site in the substrate troughs. A detailed analysis of the photoemission spectrum is given. The proposed adsorption geometry is corroborated by band structure calculations for various alternative sites and orientations that are shown to be very sensitive to the azimuthal orientation of the adsorbed molecules. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.468790
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  • 15
    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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  • 16
    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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  • 17
    Electronic Resource
    Electronic Resource
    Structural optimization andd-band holes in Cu monolayers (1991)
    Springer
    The European physical journal 83 (1991), S. 267-271 
    Details
    ISSN: 1434-6036
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The equilibrium lattice parameter and bandstructure of copper monolayers, both in the square (100) and hexagonal (111) symmetry, have been determined using self-consistent full-potential local density approximation (LDA) calculations. Two quite different procedures have been employed: FILMS, a linear-combination-of-gaussian-type-orbitals method, and a full-potential linearized augmented plane-wave (F-LAPW) method. The copper monolayer is bound with respect to the atomic LSDA ground state in the configurationd 10 s 1. Nearest-neighbor distancesa nn are determined as 4.25 a.u. in the square geometry and 4.42 a.u. in hexagonal geometry, the latter being favored in energy by 0.33 eV/atom. Both monolayers thus exhibit a nearest-neighbor distance substantially shorter than that found in bulk copper,a nn=4.8238 a.u. Excellent agreement between the two methods is obtained for the bandstructure, with no indication of ad-band hole at theM point (corner) of the Brillouin zone, in contrast to some other recent self-consistent calculations. Combined use of the von Barth-Hedin LDA and scalar-relativistic corrections produces the smallest gap at theM point, 0.15 eV, at the Hedin-Lundqvist equilibrium geometry. This may be suggestive evidence for the origin ofd-band holes when combined with further approximations in the representation of the one-electron orbitals and the charge density.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01309428
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  • 18
    Electronic Resource
    Electronic Resource
    Halbklassische Abschätzung der Translations-Schwingungs-Kopplung aus der Potentialfläche einer Atom-Diatom-Reaktion (1975)
    Springer
    Colloid & polymer science 253 (1975), S. 332-333 
    Details
    ISSN: 1435-1536
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02352093
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  • 19
    Electronic Resource
    Electronic Resource
    Alkali metal oxides: Occupied, unoccupied and excited states (1988)
    Springer
    Applied physics 47 (1988), S. 87-89 
    Details
    ISSN: 1432-0630
    Keywords: 73.60Hy ; 71.70Ch ; 79.60Eq ; 78.70Dm
    Source: Springer Online Journal Archives 1860-2000
    Topics: Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics
    Notes: Abstract The occupied and unoccupied electronic states of NaO2 and KO2 have been investigated by UV photoemission spectroscopy and inverse photoemission spectroscopy, respectively. In addition single electron excitations from occupied into empty levels have been probed by x-ray absorption and electron energy loss spectroscopy. The experimental data are augmented by LCGTO-Xα model cluster calculations. A detailed assignment of initial and final states is given. The excitation cross sections and an inversion of the ligand field induced3d level splitting in NaO2 are discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00619703
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  • 20
    Electronic Resource
    Electronic Resource
    On the splitting of the CO 1π level in the chemisorption system CO/Ni(111): substrate or lateral interaction? (1989)
    Springer
    The European physical journal 12 (1989), S. 547-550 
    Details
    ISSN: 1434-6079
    Keywords: 31.20.G
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract LCGTO Xα model cluster calculations have been carried out to rationalize the shape of the CO 1π band of the chemisorption system CO/Ni(111) observed in angular resolved photoemission. The splitting induced by substrate interaction at twofold bridging sites (0.4 eV) is much smaller than the value deduced from experiment (1.2 eV). From calculations on (CO) n clusters lateral adsorbate interaction is estimated to cause a sizable broadening of the 1π band (1.2eV, in satisfactory agreement with experiment), but essentially no splitting (≲0.1 eV). Therefore, rehybridisation due to local interaction does not seem to suffice as an explanation for the observed shape of the CO 1π band.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01427015
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