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(05): 391-393.
doi:
10.3866/PKU.WHXB19980502
Citation: Liu Lei. Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule[J]. Acta Physico-Chimica Sinica, 1998, 14(05): 391-393. doi: 10.3866/PKU.WHXB19980502
Citation: Liu Lei. Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule[J]. Acta Physico-Chimica Sinica, 1998, 14(05): 391-393. doi: 10.3866/PKU.WHXB19980502
Lennard-Jones分子基态结构的反常拓扑性质
English
Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule
Abstract:
Based on the principle of the genetic al rithm, we have established a modified genetic al rithm 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.
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Key words:
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Molecular topologic properties
- / Inert gas molecule
- / Genetic al rithm
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