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  • Artikel  (7)
  • Artikel: DFG Deutsche Nationallizenzen  (7)
  • 1995-1999  (7)
  • 1970-1974
  • 1997  (7)
  • Chemie und Pharmazie  (5)
  • Mathematik  (2)
  • 1
    Digitale Medien
    Digitale Medien
    Direct subsurface absorption of hydrogen on Pd(111): Quantum mechanical calculations on a new two-dimensional potential energy surface (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 106 (1997), S. 9286-9296 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: We have calculated a two-dimensional (2D) potential energy surface (PES) for H2 interacting with a Pd(111) surface. The geometry considered is for H2 approaching a bridge site and dissociating into neighboring hollow sites and the subsurface sites directly below these. Density functional calculations were performed using both the local density approximation (LDA) and the generalized gradient approximation (GGA). The LDA PES gives the usual overbinding and shows no barrier (relative to the bottom of the H2 potential) to subsurface absorption, while the GGA PES agrees with the experimental adsorption energies and has a large barrier. We have performed quantum mechanical wave packet calculations on the GGA PES to obtain the direct subsurface absorption probability. We have also calculated the barrier height's dependence on a coordinate that can be associated with a local surface vibrational mode and the results suggest that this degree of freedom should be taken into account in the dynamical calculations. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.474040
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  • 2
    Digitale Medien
    Digitale Medien
    The influence of surface motion on the direct subsurface absorption of H2 on Pd(111) (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 10652-10661 
    Details
    ISSN: 1089-7690
    Quelle: AIP Digital Archive
    Thema: Physik , Chemie und Pharmazie
    Notizen: Based on density functional theory (DFT) within the generalized gradient approximation (GGA) we have calculated a three-dimensional (3D) potential energy surface (PES) for H2+Pd(111), depending on two hydrogen molecular degrees of freedom and one palladium surface degree of freedom. The PES is then used in 3D quantum mechanical wave packet calculations to investigate the effect of the surface motion on the direct subsurface absorption. We also compare the full 3D calculations to calculations where the surface motion is included through the sudden approximation. The calculations show a large downward shift of the onset energy for direct subsurface absorption upon inclusion of palladium surface motion (from 0.74 eV to 0.40 eV for H2). The use of the sudden approximation works well at collision energies greater than 1.3 eV (for H2), but leads to a significant underestimation of the direct subsurface absorption probability at lower energies. © 1997 American Institute of Physics.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1063/1.474181
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  • 3
    Digitale Medien
    Digitale Medien
    Book reviews (1997)
    Springer
    Bulletin of mathematical biology 59 (1997), S. 197-204 
    Details
    ISSN: 1522-9602
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Biologie , Mathematik
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/BF02459475
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  • 4
    Digitale Medien
    Digitale Medien
    From the bird's eye to the microscope: A survey of new stylized facts of the intra-daily foreign exchange markets (1997)
    Springer
    Finance and stochastics 1 (1997), S. 95-129 
    Details
    ISSN: 1432-1122
    Schlagwort(e): Key words:Foreign exchange rates, intra-daily, heterogeneous, distribution ¶JEL classification:F31, G15, E44 ¶Mathematics Subject Classification (1991):90-02, 62-07, 62P20
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Mathematik , Wirtschaftswissenschaften
    Notizen: Abstract. This paper presents stylized facts concerning the spot intra-daily foreign exchange markets. It first describes intra-daily data and proposes a set of definitions for the variables of interest. Empirical regularities of the foreign exchange intra-daily data are then grouped under three major topics: the distribution of price changes, the process of price formation and the heterogeneous structure of the market. The stylized facts surveyed in this paper shed new light on the market structure that appears composed of heterogeneous agents. It also poses several challenges such as the definition of price and of the time-scale, the concepts of risk and efficiency, the modeling of the markets and the learning process.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s007800050018
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  • 5
    Digitale Medien
    Digitale Medien
    Spinor optimization for a relativistic spin-dependent CASSCF program (1997)
    Springer
    Theoretical chemistry accounts 97 (1997), S. 125-135 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Relativistic two-component quantum chemical methods ; Complete-active-space-SCF theory ; Spin-orbit coupling ; Spin-dependent one-particle bases
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. Detailed formulae for the implementation of the multi-configuration SCF spinor optimization in a basis of Kramers pair 2-spinors – i.e. exploiting time-reversal symmetry – are presented. Full expressions for the spinor gradient and spinor Hessian elements are given in abstract form as well as within the usual CASSCF subspace division. As far as possible, the resulting terms are grouped to relativistic inactive and active Fock matrices, which have been introduced previously. Approximations for the Hessian are introduced so as to initialize it in an inverse Hessian update algorithm for a diagonal first approximation within the standard quasi-Newton-Raphson procedure. The effects of double group symmetry arising from spin dependence on Fock matrices and therefore gradient and Hessian are discussed and a group scheme for the implementation is proposed.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140050245
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  • 6
    Digitale Medien
    Digitale Medien
    A determinantal approach to spin-orbit configuration interaction (1997)
    Springer
    Theoretical chemistry accounts 97 (1997), S. 301-312 
    Details
    ISSN: 1432-2234
    Schlagwort(e): Key words: Spin-orbit coupling ; Determinant configuration interaction ; Time-reversal symmetry ; Relativistic configuration interaction
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract. A general configuration interaction (CI) algorithm incorporating one- and two-electron spin-orbit operators is presented. The algorithm is determinant based and enables the use of highly vectorized non-relativistic algorithms in the most operation-intensive part. Excitations between α and β spin orbitals are avoided in the time consuming parts by performing separate S + and S − operations. The relativistic CI expansions are often very large, so the algorithms require only the presence of segments of vectors in memory. Double-group symmetry is fully accounted for and time-reversal symmetry is exploited for both even and odd numbers of electrons.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1007/s002140050265
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  • 7
    Digitale Medien
    Digitale Medien
    Next generation risk management (1997)
    New York, NY [u.a.] : Wiley-Blackwell
    Process Safety Progress 16 (1997), S. 69-71 
    Details
    ISSN: 1066-8527
    Schlagwort(e): Chemistry ; Chemical Engineering
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie , Werkstoffwissenschaften, Fertigungsverfahren, Fertigung
    Notizen: The management of safety, quality and environmental issues covers a complex set of interrelated issues of concern to society and industry. Traditionally an engineering approach has been adopted for the management of risk; the development of technical standards, operations and requirements. Recently, industry leaders have begun to realize that real progress will be made only throgh effective risk management systems. This paper presents a few of the key requirements for improving risk management and risk analysis. By improving the way risk analysis is used for decision support, improving hazard identification exercise, while incorporating site specific properties of design, condition, operation and management into an analysis, it is possible to improve the value of current risk management techniques.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/prs.680160204
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