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Graphic rules for reducing the order of the Hückel determinant

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Abstract

McClelland's rules are generalized to construct characteristic polynomials of molecular graphs with a symmetry plane. A new graphic representation of the adjacency matrix is suggested. Diagonal matrix elements are assigned to graph nodes with directed loops; the number of edges connecting the adjacent nodes is equal to the product of the symmetric off-diagonal elements. Graphic rules for reducing the order of the Hückel determinant are suggested. The rules can be used in Hückel, vibration, and perturbation theories.

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Authors
  1. N. I. Sorokin
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Additional information

Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 35, No. 6, pp. 13–22, November–December, 1994.

Translated by O. Kharlamova

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Sorokin, N.I. Graphic rules for reducing the order of the Hückel determinant. J Struct Chem 35, 765–772 (1994). https://doi.org/10.1007/BF02578105

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  • DOI: https://doi.org/10.1007/BF02578105

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