期刊论文

Relationship between neutral atomic orbital energy and hardness of elements

中文

湖南科技大学学报(自然科学版)

1672-9102

2002

17

4

88-91

10.3969/j.issn.1672-9102.2002.04.023

湖南省教育厅重点科研项目资助；

本校为第一机构

以中性原子核外电子最高占据轨道能EHoAo和最低未充满轨道能ELUAo及价壳层轨道电子平均结合能EoEAc为基本参数,发现元素的硬度可进行多元线性回归并得到回归方程来定时描述,与Pearson硬度实验值呈优良的相关性,相关系数O.968 5,标准差O.375 6 eV,平均绝对偏差0.287 9 eV,计算结果优于文献报道方法,并对1～100号元素硬度的实验空缺值进行了预报.表1,参18.

Regarding the highest ocupied atomic orbital energy and the lowest unocupied atomic orbital energy for neutral atoms and average combination energy of valence shell orbital electrons as fundamental parameters.The formula of hardness of elements correlates excellently with the experimental values of Pearson hardness,and relation coefficient is 0.968 5,standard error 0.375 6 eV,average absolute error 0.287 9 eV.The computional results prevail over the methods published in literature.and the empty experimental values of har...