Algorithm for Kekule Structure Counting in Fullerene Molecules

Susumu NARITA^a*, Tetsuo MORIKAWA^b and Tai-ichi SHIBUYA^a

(Received: October 16, 1999; Accepted for publication: October 17, 2000; Published on Web: January 10, 2001)

A computer program written in the Fortran 77 language is given, which enumerates Kekule structures in fullerene molecules. It is easy to compute the Pauling bond order for each bond of the fullerene molecules by means of the program because the new algorithm is applicable to substructures in the molecules.

Keywords: Fullerene, Pauling bond order, Kekule structure counting, Subgraph

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