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Graph theory and the PPP method

  • Algorithmic Approaches and Miscellaneous Topics
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Abstract

A graph theoretical formulation of the PPP method is presented. A weighted adjacency matrix of the PPP graph is given, wherein the off-diagonal elements are the bond orders. The automorphism group of the PPP graph is defined and shown to be isomorphic with the permutational subgroup of the permutation-inversion group of the molecule. It is demonstrated that the characteristic polynomial of the adjacency matrix of the PPP bond graph is invariant in every SCF iteration. It is shown that the PPP spectra discriminate isospectral graphs.

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Authors and Affiliations

  1. Department of Chemistry, Arizona State University, 85287-1604, Tempe, AZ, USA

    K. Balasubramanian

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  1. K. Balasubramanian
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Camille and Henry Dreyfus Teacher-Scholar.

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Balasubramanian, K. Graph theory and the PPP method. J Math Chem 7, 353–362 (1991). https://doi.org/10.1007/BF01200832

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  • DOI: https://doi.org/10.1007/BF01200832

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