有效主量子数拓扑指数与分子总键能和晶格能的关系  

Topological Index of Effective Principal Quantum NumberP and Relationship Between P and Total Bond Energy orLattice Energy of ABk Molecules

作　　者：冯长君[1] 

机构地区：[1]徐州教育学院化学系

出　　处：《化学研究》1999年第2期57-60,63,共5页Chemical Research

摘　　要：作者定义ＡｊＢｋ分子的有效主量子数拓扑指数（Ｐ）为：Ｐ＝∑（ｎＡ·ｎＢ）－０．５。它与化合物的总键能（ΔＥ）、晶格能（Ｕ）呈现高度相关性，其直线回归方程为：ΔＥ＝－２８．４５１８＋１１１７．８９８Ｐ，Ｒ＝０．９３５４Ｕ＝１９６．６７０３＋１６６５．６２６６Ｐ，Ｒ＝０．９８８２用它预测ΔＥ、Ｕ。This paper presents the topological index of effective principal quantum number(n*) of AjBk molecules,represented by P defined as P=(n*An*B)-0.5.P has high correlativity for total bond energies (E) or lattice energies(U).Their linear regression equations are successfully built up: E=-28.4518+1117.898P,R=0.9354U=196.6703+1665.6266P,R=0.9882By these relation formulas the E and U have been predicted to obtain the estimated values consistent with the experimental values.

关 键 词：有效主量子数 拓扑指数 总键能 晶格能 键能 

分 类 号：O641.1[理学—物理化学]