engleski

On the geometric-distance matrix and the corresponding structural invariants of molecular systems

A recently introduced concept of the geometric- distance polynominal by Balasubramanian is used for differentiating conformational isomers. Related geometry-dependent invariants (the spectrum of the geometric-distance matrix and the three-dimensional Wiener number) are also used for the same purpose. The geometric- distance matrix is computed by means of a molecular-mechanics method, and its characteristic polynominal by a modified Le Verrier-Fadeev-Frame-Balasubramanian method.

characteristic-polynomials ; computer-generation ; chemical graphs

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