锕系元素基态与激发态性质的量子拓扑化学  

Quantum topological chemical study on ground state and excited state properties of the actinides

作　　者：戴益民[1,2] 李浔[1] 袁燕平[1] 杨道武[1] 黄可龙[2] 

机构地区：[1]长沙理工大学化学与生物工程学院,湖南长沙410004 [2]中南大学化学化工学院,湖南长沙410083

出　　处：《长沙理工大学学报（自然科学版）》2009年第2期78-82,共5页Journal of Changsha University of Science and Technology:Natural Science

基　　金：国家"863"计划资助项目(2008AA05Z405);湖南省科技厅科研资助项目(2008GK3063)

摘　　要：在基态原子价壳层电子隐核图的基础上,将拓扑理论和量子化学方法相结合,引入价电子的主量子数、角量子数、自旋磁量子数以及价电子的轨道能量等结构参数,得到一个新的量子拓扑指数Ym.利用线性回归方法分别建立了锕系元素16种基态与激发态性质的定量结构-性质关系(QSPR)模型,采用留一法和Jackknife检验相结合的方法,对定量结构-性质相关模型的稳定性和预测能力进行检验.研究结果表明,用新的量子拓扑指数Ym能较好地表征锕系元素的分子结构信息,且所建模型具有良好的稳定性和预测能力.With the help of hidden core graph of ground state atom valence shell electron, a novel quantum topological index Ym was put forward by combining topological theory with quantum chemical method and introducing some molecular structural descriptors such as principle quantum number, angular quantum number, self spin magnetic quantum number and orbital energy of valence electron. By using multivariate linear regression, sixteen ground state and excited state properties of the actinides were successfully modeled by quan- titative structure-property relationships （QSPR） models, respectively. These quantitative structure-property relationship models were statistically significant and had very favorable stability and predictive capability to data variation by leave-one-out cross-validation and Jackknife validation. At the same time the results indicated that the QSPR models construc- ted by new quantum topological index Ym could be well used to predict the ground state and excited state properties of the actinides.

关 键 词：锕系元素 量子拓扑指数 基态性质 激发态性质 定量构效关系 

分 类 号：O641.4[理学—物理化学]