Let G be a weighted graph with adjacency matrix A=[a(ij)]. An Euclidean graph associated with a molecule is defined by a weighted graph with adjacency matrix D=[d(ij)], where for i not = j, d(ij) is the Euclidean distance between the nuclei i and j. In this matrix d(ii) can be taken as zero if all the nuclei are equivalent. Otherwise, one may introduce different weights for different nuclei. Balasubramanian (1995) computed the Euclidean graphs and their automorphism groups for benzene, eclipsed and staggered forms of ethane and eclipsed and staggered forms of ferrocene. This paper describes a simple method, by means of which it is possible to calculate the automorphism group of weighted graphs. We apply this method to compute the symmetry of tetraammine platinum(II) with C2v and C4v point groups.
Algorithms ; Computer Simulation ; Isomerism ; Models, Chemical ; Models, Molecular ; Molecular Conformation ; Nitrogen Compounds ; analysis ; chemistry ; Numerical Analysis, Computer-Assisted ; Platinum Compounds ; analysis ; chemistry