Generation of the eigenvectors of the topological matrix from graph theory |
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Authors: | Allen J. Kassman |
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Affiliation: | (1) Research Center, Philip Morris U.S.A., P.O. Box 26603, 23261 Richmond, Virginia, USA |
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Abstract: | The technique of describing the characteristic polynomial of a graph is here extended to construction of the eigenvectors. Recurrence relations and path tracing are combined to generate eigenvector coefficients as polynomial functions of the eigenvalues. The polynomials are expressed as linear functions of Chebyshev polynomials in order to simplify the computational effort. Particular applications to the Hückel MO theory, including heteroatom effects, are shown. |
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Keywords: | Characteristic polynomial eigenvector construction graph theory |
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