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Calculation of the coefficients of the characteristic polynomial from its subgraphs (1996)

Zhao, Honggang ; Wang, Yin

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 59 (1996), S. 97-102

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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: The characteristic polynomial associated with π-electrons of conjugated molecules are discussed by using subgraphs derived from molecular graphs as a basis for their construction. A practical method has been developed for evaluating the coefficient aK of conjugated molecules. Applying this method, the general formulas of evaluating the coefficient aK for homologous conjugated molecules have been obtained. The approach is illustrated on a few simple conjugated systems, including also a few polymeric systems. © 1996 John Wiley & Sons, Inc.

Type of Medium: Electronic Resource

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