Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (05): 391-393.doi: 10.3866/PKU.WHXB19980502

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Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule

Liu Lei   

  1. Department of Physics and State Key Joint Laboratory for Material Modification by Laser,Electron and Ion Beams,Fudan University,Shanghai 200433
  • Received:1997-06-23 Revised:1998-01-20 Published:1998-05-15
  • Contact: Liu Lei


 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