| 螺烯化合物邻接矩阵特征根与电离能的关系 |
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| 引用本文： | 曾荣今,曹晨忠,仇明华.螺烯化合物邻接矩阵特征根与电离能的关系[J].湖南科技大学学报(自然科学版),2005,20(1):75-78. |
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| 作者姓名： | 曾荣今 曹晨忠 仇明华 |
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| 作者单位： | 湖南科技大学,化学化工学院,湖南,湘潭,411201 |
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| 基金项目： | 湖南省自然科学基金，湖南省重点学科建设项目 |
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| 摘 要： | 考虑分子图顶点的性质,用分子拓扑学方法构建螺烯化合物新的邻接矩阵.研究发现新的邻接矩阵特征根与螺烯化合物的电离能有良好的相关性:Ipi(eV)=4.514 2.952OMOi,R=0.9897,s=0.154,n=129.用该方法计算共轭多环芳烃分子轨道能级,简便、无需占用大量机时.图1,表4,参11.
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| 关 键 词： | 螺烯 极化效应指数(PEI) 邻接矩阵 电离能 |
| 文章编号： | 1672-9102(2005)01-0075-04 |
| 修稿时间： | 2004年2月20日 |
Relationship between the ionization energy and eigenvalue of adjacent matrix for helicene |
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| ZENG Rong-jin,CAO Chen-zhong,QIU Ming-hua.Relationship between the ionization energy and eigenvalue of adjacent matrix for helicene[J].Journal of Hunan University of Science & Technology(Natural Science Editon),2005,20(1):75-78. |
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| Authors: | ZENG Rong-jin CAO Chen-zhong QIU Ming-hua |
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| Abstract: | In this paper,a kind of new adjacent matrix was constructed taking the relative energy of vetex as diagonal elements,for the helicene molecule.The research result shows that there is a good correlation between the eigenvalue of the matrix and the ionization potential for the helicene compounds:Ip i(eV)=4.514+(2.952)OMO i,R=0.989 7,s=(0.154,)n=129.The calculation method reported in this paper is convenient and consumes few of computing time.1fig.,4tAbs.,11refs. |
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| Keywords: | helicene polarizability effect index(PEI) adjacent matrix ionization potential |
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