元素电离能与元素价电子组态的相关性研究  

Studies on the relationship between valence configuration and ionization energy

作　　者：刘新华[1] 薛明俊[2] 翟冠杰[1] 李新民[1] 

机构地区：[1]德州学院化学系,山东德州253023 [2]华东理工大学无机材料系,上海200237

出　　处：《计算机与应用化学》2006年第4期362-366,共5页Computers and Applied Chemistry

基　　金：山东省自然科学基金资助项目(Y2001B05)

摘　　要：从结构与物性关系的角度,按元素的价电子组态、核电荷数Z及周期数E定义了价电子组态参数iVe=(bsnsrs+bpnprp+ bdndrd+bfnfrf)(z+Σj=1i)a／Et(i=1-8)。元素的各级电离能(I1-I8)与其相应iVe值(I1对应于1Ve,I2对应于2Ve,…)通过模型Ii=fiiVewi+gi(fi、gi、wi为常数)进行关联。结果表明,价电子组态参数iVe(i=1-8)能以简单的方式突出元素的结构特征,元素的各级电离能与iVe间呈现高度的相关性(r1=0．9858,r2=0．9940,r3=0．9940,r4=0．9917,r5=0．9900,r6=0．9900 r7=0．9900,r8=0．9902),从而揭示了元素的电离能对其价电子组态及核电荷数的依赖关系。According to the relationship between atomic structure and properties, the valence configuration parameter ^iVe=（bsnsrs＋bpnprp＋bdndrd＋bfnfrf）（z＋^i∑（j=1）j）^a/El is defined with the use of the valence configuration, atomic number and periodic number of elements. Moreover, ^iVe is correlated with the ionization energy of elements Ii（i = 1～8） according to mathematical model, Ii=fi^iVe^wi＋gi（fi, gi and wi as constant）, Which is represented by ^iVe（^iVe stands for I1, ^2Ve for I2…, respectively）. The results show that there is the satisfactory correlativity between I1 and ^iVe, elemental structure feature can is expressed by ^iVe in a simpler method, and the relationship between the ionization energy and valence configuration is revealed.

关 键 词：价电子组态 电离能 计算 相关性 

分 类 号：O641[理学—物理化学]