物理化学学报 >> 1998, Vol. 14 >> Issue (05): 391-393.doi: 10.3866/PKU.WHXB19980502

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Lennard-Jones分子基态结构的反常拓扑性质

刘磊   

  1. 复旦大学物理系，三束材料改性国家重点实验室，上海 200433
  • 收稿日期:1997-06-23 修回日期:1998-01-20 发布日期:1998-05-15
  • 通讯作者: 刘磊

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

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摘要：

根据遗传算法的基本原理，建立了一种优化分子几何结构的理论计算程序，对用Lennard-Jones势描述的惰性气体分子LJ38的结构进行了优化计算，并进一步计算了其结构的拓扑指数．结果显示出LJ38分子基态结构具有奇特的和文献报等不一致的反常拓扑性质．

关键词: 分子拓扑性质, 惰性气体分子, 遗传算法

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