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  • 1
    Electronic Resource
    Electronic Resource
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 783-791 
    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: In the framework of the SCF-RPA scheme and ppp approximation we studied the excitation spectrum of pyrene, coronene, ovalene, and hexabenzocoronene. The triplet stability matrix of the corresponding Hartree-Fock solution was also studied for each molecule. At variance with the case of long linear polyacenes [M. Baldo, G. Piccitto, R. Pucci, and P. Tomasello, Phys. Lett. 95A, 201 (1983)], all these molecules do not display Hartree-Fock triplet instability. Furthermore, the theoretical analysis indicates that the electronic structure of the molecular series can be characterized by a dimensionality intermediate between one and two, with a smooth transition between the two limits. The transition is essentially determined by the molecular shape. The analysis is supported by the fairly good agreement of the theoretical spectra with the available experimental data.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
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