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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
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)
关键词
价电子组态
电离能
计算
相关性
valence configuration parameter, ionization energy, calculation, correlativity
