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Lennard-Jones分子基态结构的反常拓扑性质
引用本文:刘磊.Lennard-Jones分子基态结构的反常拓扑性质[J].物理化学学报,1998,14(5):391-393.
作者姓名:刘磊
作者单位:Department of Physics and State Key Joint Laboratory for Material Modification by Laser,Electron and Ion Beams,Fudan University,Shanghai 200433
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  
收稿时间:1997-06-23
修稿时间:1998-01-20

Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule
Liu Lei.Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule[J].Acta Physico-Chimica Sinica,1998,14(5):391-393.
Authors:Liu Lei
Institution:Department of Physics and State Key Joint Laboratory for Material Modification by Laser,Electron and Ion Beams,Fudan University,Shanghai 200433
Abstract:Based on the principle of the genetic algorithm, we have established a modified ge-netic algorithm program for molecular geometry optimizations, and performed calculations for aLennard-Jones molecule with 38 atoms. The obtained ground state structure can not be giveneither by a maximum of the total adjacency or by a minimum of the Wiener index, and thenclearly shows its abnormal topological properties, fully contradicting Fritsche's toplogical criterionfor estimating the ground state structure of a Lennard-Jones molecule.
Keywords:Molecular topologic properties  Inert gas molecule  Genetic algorithm
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