Abstract:

 Based on the principle of the genetic algorithm, we have established a modified genetic algorithm program for molecular geometry optimizations, and performed calculations for a Lennard-Jones molecule with 38 atoms. The obtained ground state structure can not be give neither by a maximum of the total adjacency or by a minimum of the Wiener index, and then clearly shows its abnormal topological properties, fully contradicting Fritsche's toplogical criterion for estimating the ground state structure of a Lennard-Jones molecule.

Key words: Molecular topologic properties, Inert gas molecule, Genetic algorithm