有效主量子数连接性指数及其应用  

CONNECTIVITY INDEX OF EFFECTIVE PRINCIPAL QUANTUM NUMBER AND ITS APPLICATIONS

作　　者：冯长君[1] 

机构地区：[1]徐州教育学院化学系,徐州221006

出　　处：《南京化工大学学报》1999年第5期53-56,共4页Journal of Nanjing University of Chemical Technology(Natural Science Edition)

摘　　要：原子的有效主量子数连接性指数ｍ Ｎ 被定义为：ｍ Ｎ＝ ∑（ｎｉ ×ｎｊ ×ｎｋ ×…）－ ０．５，ｎ 为价电子的有效主量子数。其中：０ Ｎ＝ ∑（ｎｉ ）－ ０．５ 、１ Ｎ＝ ∑（ｎｉ ×ｎｊ ）－ ０．５ ，０ Ｎ、１ Ｎ 对１１０ 种元素的原子达到唯一性表征，并与镧系元素的７ 种理化性质（ Ｐ）呈现高度相关性，其中 ４ 种的 γ在０．９９ 以上。它们的线性回归方程通式为： Ｐ＝ ａ＋ ｂ·０ Ｎ（或１ Ｎ）。该方法计算简单，物理意义明确，预测结果令人满意。Atomic connectivity index ( mN ) of effective principal quantum number is defined as mN=∑(n\+*\-i×n\+*\-j×n\+*\-k×…)\+\{-0.5\} , and n\+* is effective principal quantum number of valence electron. Among them the formulas of zero and first index are 0N=∑(n\+*\-i)\+\{-0.5\} and 1N=∑(n\+*\-i×n\+*\-j) \+\{-0.5\}. Both 0N and 1N have good selectivity, and highly correlativity for 7 physico chemical properties (P) of lanthanide. A general linear regression equation is proposed as follow: P=a+b· 0N (or 1N ). It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance. The predicting results are also satisfactory.

关 键 词：连接性指数 有效主量子数 镧系元素 理化性质 

分 类 号：O614.33[理学—无机化学] O－41[理学—化学]