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  • Theoretical, Physical and Computational Chemistry  (2)
  • Computational Chemistry and Molecular Modeling  (1)
  • 1
    Electronic Resource
    Electronic Resource
    On alternant molecules with identical energy spectra: Isospectral molecules (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 62 (1997), S. 167-169 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: It is shown that if a pair of alternant molecules are isospectral (they have identical energy spectra) in the topological - Hückel - approximation they are also isospectral, taking into account the electron correlation. The proof is given in the AMO approximation using a Hubbard Hamiltonian. © 1997 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    The band gap of alternant 1D π-electron systems (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 51 (1994), S. 173-180 
    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: Within the framework of the AMO-EHF approximation for the Hubbard model, it is shown that the band gap ΔE of an arbitrary regular alternant 1D π-system (polymer), having a singlet ground state, is different from zero, i.e., the ground state is a dielectric one. At least one of the three components of the energy gap - the topological, Δtop; the geometrical, Δgeom; or the correlation, Δcorr (combined via the equation ΔE = {Δcorr2 + (Δtop + Δgeom))2}1/2 - is different from zero. Numerical results for several 1D alternant polymers with conjugated π-systems are given. © 1994 John Wiley & Sons, Inc.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560510307
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  • 3
    Electronic Resource
    Electronic Resource
    Organic polymers with indirect magnetic interaction caused by the symmetry of the elementary unitsDedicated to Professor Ronald Hoffmann on the occasion of his 60th birthday. (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 66 (1998), S. 425-434 
    Details
    ISSN: 0020-7608
    Keywords: polymers ; indirect magnetic interaction ; symmetry ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The magnetic properties of a class of 1-D π-systems having a frontier half-filled band of degenerate MOs localized within the elementary units (EU) were studied theoretically. The localization of the MOs is caused by the symmetry of the π-fragments which form the EUs. The localization and non-overlapping of the MOs results in vanishing of the direct (Hund) and the kinetic exchange interaction between the unpaired electrons. The indirect exchange of the unpaired electrons (spin-polarization exchange) occurs via the delocalized π-electrons in the filled energy bands. An approach allowing the calculation of the indirect exchange interaction is applied for a class of polymers having pyrene, azulene, and s-indacene as fragments of the EUs.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 66: 425-434, 1998
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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