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  • Atomic, Molecular and Optical Physics  (3)
  • CuZSM-5  (1)
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  • 1
    Digitale Medien
    Digitale Medien
    The interaction of CO, N2 and NO with Cu cations in ZSM-5: quantum chemical description and IR study (2000)
    Springer
    Topics in catalysis 11-12 (2000), S. 335-341 
    Details
    ISSN: 1572-9028
    Schlagwort(e): CuZSM-5 ; NO activation ; IR frequencies ; DFT calculations
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract In this paper we study the properties of Cu ions and their interactions with diatomic molecules in Cu-exchanged ZSM-5. We present DFT quantum chemical calculations for models composed of the Cu site and a diatomic molecule accompanied by IR investigations for various forms of CuZSM-5. Two series of calculations with density functional theory have been undertaken in order to investigate the influence of zeolitic framework on properties of exchanged cations: (i) for small models built of free mono- and divalent copper cation interacting with CO, N2 and NO and (ii) 5- or 6-member ring models of ZSM-5 hosting the cation and a diatomic molecule. Comparison of calculated and experimental IR X–Y frequencies supports our model and brings some insight into the activation mechanism.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1023/A:1027235511555
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  • 2
    Digitale Medien
    Digitale Medien
    New concepts in bonded functions theory. I. alternative way of matrix elements evaluation (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 613-623 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new method of evaluation of energy matrix elements has been derived for bonded functions of Boys and a spinless Hamiltonian. In configuration-driven CI algorithm the new approach is two to four times faster than the original Reeves' one, the relative speed depending on the case. In integral-driven CI the new approach is about 10 to 12 times faster than the equivalent approach based on the Reeves' scheme.
    Zusätzliches Material: 3 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560270510
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  • 3
    Digitale Medien
    Digitale Medien
    New concepts in bonded functions theory II. Canonical set of high internal symmetryThe Editor deeply regrets announcing the death of Professor gołȩbiewski on march 27, 1987. (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 247-262 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A new definition of a canonical set of bonded functions has been introduced. For a given configuration with r singly occupied orbitals and given multiplicity, the set exhibits symmetry properties of a group of order r. It simplifies the evaluation of the energy matrix H as well as the orthogonalization procedure.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560330307
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  • 4
    Digitale Medien
    Digitale Medien
    New concepts in bonded functions theory. III. Orthogonalization problem (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 425-432 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: One of possible approaches to the CI method is based on Boys bonded functions which can be generated in a systematic way forming an independent set of high internal symmetry. The main disadvantage of bonded functions is their nonorthogonality. In this paper a scheme is proposed for passing to orthogonalized set of bonded functions together with the appropriate algorithm for the transformation of the energy matrix H. The orthogonalization matrices are shown to reflect high symmetry of the canonical set of bonded functions, and in what follows they can be defined by short vectors. Moreover, the orthogonalization transformation can be handled in a blockwise manner.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560350307
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