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  • 1
    Electronic Resource
    Electronic Resource
    Mean-field resonating-valence-bond theory for unpaired π-electrons in benzenoid carbon species (2002)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 116 (2002), S. 4735-4748 
    Details
    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
    URL: http://dx.doi.org/10.1063/1.1450547
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Symmetry aspects of nonrigid molecules and transition structures in chemical reactions (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 205-217 
    Details
    ISSN: 0020-7608
    Keywords: potential energy surface ; transition structure ; nonrigid molecule ; symmetry group ; reaction path ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The symmetry group of a nonrigid molecule is related to that of the transition structure that is related to the rearrangement process which contributes to the “nonrigidity” of the molecular system. The resulting permutation/rotation/reflection groups for nonrigid molecules can be much larger in order than the usual Longuet-Higgins permutation/inversion group. A few examples are presented to illustrate the definition of the symmetry group for nonrigid molecules.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 205-217, 1998
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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