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  • 2000-2004  (2)
  • 1980-1984  (1)
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  • 1
    Electronic Resource
    Electronic Resource
    s.l. : American Chemical Society
    Journal of the American Chemical Society 106 (1984), S. 8050-8056 
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 4735-4748 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A qualitative resonance-theoretic view is presented for the description of a variety of conjugated π-network species identified with "subgraphs" (either finite or infinite) of the graphite network. Within the framework of this resonance theory, simple rules are described to provide qualitative information: On ground-state spin multiplicities; on patterns of ground-state spin density; and on exchange splittings to low-lying "spin-flipped" excited states. Beyond ordinary benzenoid molecules, illustrative applications are noted to a diversity of extended species, including: Differently structured edges on semi-infinite graphite; corner structures where edges along different directions meet; conjugated polymer-strip ends; and local defect vacancy structures in extended graphite. The variety of simple resonance-theoretic predictions are compared against a semiempirical unrestricted Hartree–Fock view of some quantitative tight-binding molecular-orbital-theoretic computations. Agreement in predictions from the resonance- and band-theoretic viewpoints is taken to engender reliability of the so coincident predictions. A traditional organic chemical resonance-theoretic view is thence conveniently reformulated and brought to bear on several extended nano-structured systems to reveal systematic patterns of π-electronic behavior. © 2002 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 112 (2000), S. 8233-8240 
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A detailed investigation on the π-electronic ground and lowest excited g- and u-symmetrical singlet and triplet states of icosahedral C60 is performed in the framework of the semiempirical Hubbard model using single and double excited configuration interaction (SDCI) upon an appropriately chosen reference space constructed out of Hartree–Fock-type molecular orbitals. We present SDCI results for energies, wave-function symmetries, bond orders and spin–spin correlations for these states. For the ground state, second order Møller–Plesset (MP2) and size-consistency corrected energies are presented and compared with Monte Carlo results. We also examine the influence of bond length alternation on the calculated properties. It is shown that within the Hubbard model the lowest excited g and u singlet and triplet states of C60 give very similar overall bond orders and spin–spin correlations. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
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