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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 135-146 
    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: Methods are reported for construction of closed-form optical potentials that provide useful L2-basis-set approximations to the discrete and continuum Schrödinger states of self-adjoint Hamiltonian operators. The potentials are obtained employing information from a finite (Lanczos) reference space only, but nevertheless correspond to explicit summation over an infinite-dimensional remainder space. Connections are indicated between the Stieltjes-Tchebycheff orbital solutions of the resulting optical-potential Schrödinger problem and previously described corresponding moment-theory approximations to spectral densities and distributions. Use of a Lanczos basis insures that the orbital eigenvalues are generalized Gaussian or Radau quadrature points of the spectral density, and that their (reciprocal) norms provide the associated quadrature weights. Convergence of the orbitals in the limit of high order is obtained to Schrödinger eigenstates of finite norm in the discrete spectral region, and to scattering states of improper (infinite) norm in the essential portion of the spectrum. In finite orders the spatial characteristics of the Stieltjes-Tchebycheff orbitals correspond to spectral averages in the neighborhoods of the quadrature points over the correct Schrödinger states. Explicit closed-form expressions are obtained for the spectral content of individual orbitals in terms of orthogonal polynomials without reference to the correct Schrödinger states. A computational application to regular Coulomb l waves illustrates the nature and convergence of the development.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 2
    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: Computational studies are reported of Stieltjes orbitals for Hilbert-space descriptions of discrete and continuum molecular electronic eigenstates. Particular attention is focused on the identification of N → V π(π → π*) and N → Vσ(σ → σ*) intravalence contributions to photoexcitation and ionization spectra in CO and H2CO molecules. Three-dimensional graphical representations of appropriate Stielties orbitals serve to identify the σ → σ* transitions of Mulliken as photoionization resonances above threshold in these compounds, whereas the corresponding π → π* contributions are spectrally localized as familiar discrete excited states. The development illustrates the nature and properties of Stieltjes orbitals, and demonstrates their utility in studies of both discrete and continuum excitation spectra on a common basis.
    Additional Material: 7 Ill.
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  • 3
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 60 (1948), S. 100-108 
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
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  • 4
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 60 (1977), S. 1487-1495 
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: CNDO/2, MINDO/3 and ab initio molecular orbital calculations are used in a study of conformational isomerism, protonation site and mechanism of protonation of the title compounds.
    Additional Material: 5 Ill.
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  • 5
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    Helvetica Chimica Acta 59 (1976), S. 1133-1139 
    ISSN: 0018-019X
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: CNDO/Z, MINDO/3 and ab initio molecular orbital calculations indicate that C-protonated diazomethane is more stable than N(end)-protonated diazomethane. Extrapolation of these results to solution chemistry as well as the kinetic references of protonation of diazomethane are discussed.
    Additional Material: 2 Tab.
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  • 6
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Chemie in unserer Zeit 33 (1999), S. 380-380 
    ISSN: 0009-2851
    Keywords: Chemistry ; Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 7
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Chemie Ingenieur Technik - CIT 33 (1961), S. 356-358 
    ISSN: 0009-286X
    Keywords: Chemistry ; Industrial Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Process Engineering, Biotechnology, Nutrition Technology
    Notes: Da ein Temperaturgefälle im Meßgerät eine scherabhängige Viscosität vortäuschen kann, wurde bei Überdruck-Kapillar-Viscosimeter nach Umstätter eine genaue Temperaturkontrolle vor und nach der Kapillare angebracht. Außerdem wurde der Meßbereich bis herab auf 0,05 atü Schubspannung erweitert. Auf Grund der Meßergebnisse wurden die Theorien von Bueche und Eyring auf ihre Gültigkeit und ihre Möglichkeit zur Berechnung molekularer Konstanten untersucht.
    Additional Material: 6 Ill.
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  • 8
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 405 (1974), S. 315-328 
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Catalysis of p-H2 Conversation on Pure and CO-poisoned PlatinumThe reaction has been studied on a Pt foil using u. h. v. cleaning conditions. The rate of the conversion is extremely high on a clean Pt surface, the activation energy being 4.1 kcal/mole. CO/poisons reversibly. After preadsorption of CO on half of the Pt surface the activity descreases to 6% of the original value and the activation energy increases p to 8.4 kcal/mole. In the discussion a direct correlation between the activation energy and the lowest adsorption heats of hydrogen is proposed. The reaction occurs predominantly on centres with lowest bond strength.
    Notes: Die Reaktion wurde an einer Pt-Folie unter UHV-Reinheitsbedingungen untersucht. An reiner Pt-Oberfläche verläuft die Reaktion extrem schnell mit einer Aktivierungsenergie von 4,1 kcal/Mol. CO vergiftet reversibel. Bei Vorbelegung der halben Pt-Oberfläche mit CO fällt die Aktivität auf 6% des Ausgangswertes während die Aktivierungsenergie auf 8,4 kcal/Mol ansteigt. Diskutiert wird ein direkter Zusammenhang der Aktivierungsenergie mit den minimalen Adsorptionswärmen des Wasserstoffs. Die Umwandlung erfolgt bevorzugt an Zentren mit geringster Bindungsfestigkeit.
    Additional Material: 7 Ill.
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  • 9
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Zeitschrift für die chemische Industrie 57 (1944), S. 159-161 
    ISSN: 0044-8249
    Keywords: Chemistry ; General Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Weinheim : Wiley-Blackwell
    Liebigs Annalen 95 (1855), S. 211-225 
    ISSN: 0075-4617
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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