| 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. DOI: 10.3866/PKU.WHXB19980502 |
| |
| 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. DOI: 10.3866/PKU.WHXB19980502 |
| |
| Authors: | Liu Lei |
| |
| Affiliation: | 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 |
| 本文献已被 CNKI 维普 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
|
点击此处可从《物理化学学报》下载全文 |
