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  • Atomic, Molecular and Optical Physics  (5)
  • 1990-1994  (5)
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Year
  • 1
    Electronic Resource
    Electronic Resource
    A CI pseudopotential-based description of the low-lying states of Ag O2 (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 785-796 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Extensive SCF-LCAO-MO variational and perturbative configuration interaction (CI) calculations framed within an effective core potential approximation have been performed to determine the two experimentally observed geometrical isomers of Ag O2 and the interconversion route between them. These structural forms, associated to the ground-state local minima, yield virtually the same energy, and their spontaneous interconversion is strongly indicated, which agrees fairly well with the experimental measurements. The reaction Ag + O2 → Ag O2 was theoretically analyzed along a CI fully optimized energy pathway for the ground and various excited states, within C2v and Cs symmetry. Although a tight-ion pair (Ag+ O2-) character is predicted for the ground state at the equilibrium geometries, its dissociation leads to neutral rather than to ionic fragments. The study of the reaction path within Cs symmetry shows an avoided crossing between the ground state and another 2A″ potential curve where the former correlates adiabatically with the reactants Ag(2S) + O2(1Δg). This indicates that the formation of the complex proceeds via a reactive state of molecular oxygen. The higher 2A″ electronic curves correlate with the metal 2P excited state, and the oxygen binding is found to be less favorable. The present results are shown to have an important bearing on the experimentally known catalytic properties of oxygen adsorbed on silver surfaces.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370607
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  • 2
    Electronic Resource
    Electronic Resource
    A theoretical study of the photochemistry of methylcopper hydride: II. Formation and stability of the HCuCH3 intermediate complex (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 577-585 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Using computational SCF and MCSCF followed by extensive variational and perturbational CI calculations, we study the insertion routes of a copper atom into the carbon-hydrogen bond of a methane molecule. Here we show the importance of the initial reaction routes of the interaction for obtaining the final products of maximal probability. Because of the initial conditions of this reaction, our study shows that not all of the HCuCH3 intermediate complex dissociation channels in Part I can be easily reached. Another important result presented is the nonlinearity of the intermediate product HCuCH3. Finally, the results are discussed in light of low temperature matrix photoexcitation experiments and a comparison of this Cu—CH4 interaction with previous studies of the activation of the hydrogen molecule by copper is presented.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400851
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  • 3
    Electronic Resource
    Electronic Resource
    Ab initio studies on the Ziegler-Natta catalytic process (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 42 (1992), S. 1047-1071 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A survey of the development of the application of quantum chemical techniques to Ziegler-Natta polymerization starting from the pioneering work of Clementi and co-workers is presented. In the latter, the role of the catalyst was elucidated, a feasible reaction pathway was proposed, and several properties of the catalyzed reaction (heats of formation, activation barriers, physisorption and chemisorption energies, etc.) were obtained without semiempirical approximations. Furthermore, a few proposals for enhancing catalytic activity for the oligomerization process proved to be of great practical value and led to several patents. This turns out to be a good example of the usefulness of the computational techniques to provide intense interactions between theoretical and applied chemistry.
    Additional Material: 10 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560420437
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  • 4
    Electronic Resource
    Electronic Resource
    Theoretical study of the interaction of Ga. Ga+, and Ga2+ with the hydrogen molecule (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 781-791 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The C2v, potential energy curves for the interaction of Ga, Ga+, and Ga2+ with the hydrogen molecule were calculated using the pseudopotential method of Durand et al. and triple-ζ gaussian basis sets. Electronic correlation has been taken into account by MRCI + MP2 calculations. We studied the 2B2(4p), 2A1(4p), 2A1(5s), and 2B2(5p) surfaces for the Ga + H2, the 1A1, 3B2, and 1B2 surfaces for Ga+ + H2 and the 2A1,(4s), 2B2, and 2A1(5s) surfaces for the Ga2+ + H2 reaction. We first analyzed the unrelaxed H2 approach to the metallic center, followed by the angle relaxation. The reactivity in all the interactions studied are analyzed with a model mechanism, previously proposed by us. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440869
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  • 5
    Electronic Resource
    Electronic Resource
    Theoretical study of the geometric structures and energetic properties of anionic clusters. Agn- (n = 2 to 6) (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 743-753 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The systematic quantum-mechanical investigation of the stable geometries and some energetic characteristics of the anionic silver clusters up to the hexamer are performed by an all-electron spin-density approach with nonlocal corrections included. Calculated vertical detachment energies are in good agreement with the experimental ones without any scaling procedure. The fragmentation energy for the channel Agn- → Agn-1- + Ag shows very pronounced oscillations for even-odd n. The obtained stable geometries for Agn- (n = 2-4) are in agreement with previous calculations by Bauschlicher et al. [26,27]. To the contrary of the case of tetramers and pentamers we found that anionic and neutral hexamers have different stable geometries. © 1993 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480866
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