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Symmetry Properties of Some Chemical Graphs
Ali Reza Ashrafi
Puni tekst: engleski, pdf (125 KB)
Ashrafi, A.R., Hamadanian, M. (2005). Symmetry Properties of Some Chemical Graphs. Croatica Chemica Acta, 78(2), 159-163. Preuzeto s https://hrcak.srce.hr/6
Let G be a weighted graph with the adjacency matrix A = [aij]. A Euclidean graph associated with a molecule is defined by a weighted graph with the adjacency matrix D = [dij], where for i ≠ j, dij is the Euclidean distance between the nuclei i and j. In this matrix, dii can be taken to be zero if all the nuclei are equivalent. Otherwise, one may introduce different weights for different nuclei. Balasubramanian computed the Euclidean graphs and automorphism groups for benzene, eclipsed and staggered forms of ethane and eclipsed and staggered forms of ferrocene (see Chem. Phys. Letters 232 (1995) 415–423). The present work describes a simple computational method by means of which it is possible to calculate the automorphism group of weighted graphs. We have applied this method to compute the symmetry of trimethylamine and cubane.
weighted graph; Euclidean graph; trimethylamine; cubane
Hrčak ID: 6
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