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  • Anomalous intensity effects  (1)
  • Computational Chemistry and Molecular Modeling  (1)
  • Wiley-Blackwell  (2)
  • Periodicals Archive Online (PAO)
  • 1985-1989  (2)
  • 1980-1984
  • 1987  (2)
  • 1983
Collection
Keywords
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  • Wiley-Blackwell  (2)
  • Periodicals Archive Online (PAO)
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  • 1985-1989  (2)
  • 1980-1984
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  • 1
    Electronic Resource
    Electronic Resource
    Approximate solutions of Heisenberg Hamiltonians (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 903-925 
    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: Even when each atom of a 2n-center cluster or molecule only brings one active electron in one atomic orbital, the size of the Heisenberg Hamiltonian matrix increases as C2nn. Simple truncations of this matrix would result in size consistence defects, as evident from the isomorphism between Heisenberg and configuration interaction (CI) matrices. Geometry-dependent Heisenberg Hamiltonians derived from accurate ab initio calculations on the two-center systems have proved to be very efficient for conjugated hydrocarbons and for alkali metals; in order to apply this approach to intermediate size systems (10-20 centers), a rational procedure is proposed consisting of the selection of a truncated set of determinants (of low energy) and a dressing of the truncated Hamiltonian matrix under the perturbation of the other determinants. The second order dressing is analogous to a so-called “shift Bk procedure” or Generalized Degenerate Perturbation theory and is weakly dependent on an E0 parameter. Tests performed on various 8- and 10-atom systems show the accuracy of the procedure. An iterative selection of the truncated basis set and proper choices of the E0 values allow one to obtain the whole lower part of the spectrum. The calculated geometries are satisfactory. Some preliminary applications are reported concerning the C12H14 dodecahexene linear chain, perfectly fitting with previous extrapolations.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310606
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  • 2
    Electronic Resource
    Electronic Resource
    Indirect 1H—19F—1H and 1H—19F—13C nuclear overhauser enhancements: Anomalous intensity effects and applications in conformational analysis (1987)
    Chichester : Wiley-Blackwell
    Organic Magnetic Resonance 25 (1987), S. 539-543 
    Details
    ISSN: 0749-1581
    Keywords: Indirect heteronuclear NOEs ; 1H-19F-1H and 1H-19F-13C systems ; Three-spin effects ; Anomalous intensity effects ; Conformational analysis ; Chemistry ; Analytical Chemistry and Spectroscopy
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Indirect nuclear Overhauser enhancements through 19F have been determined for the three-spin systems 1H-19F-1H and 1H-19F-13C by steady-state presaturation of the appropriate proton, and applied to the conformational analysis of 5-bromo-2-fluoro-4-nitroacetanilide. The 1H NOE difference spectra at 400 MHz showed antiphase doublets for protons undergoing simultaneous dipolar relaxation with, and scalar coupling to, 19F. Similarly, in the 13C selective NOE difference spectrum at 100 MHz, the two lines of the fluorine-bearing carbon showed negative enhancement factors of different magnitude on presaturation of the appropriate proton. The use of these anomalous intensity effects in conformational analysis is illustrated.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/mrc.1260250617
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