物理化学学报 >> 2001, Vol. 17 >> Issue (01): 15 -22 .doi: 10.3866/PKU.WHXB20010104

研究论文 上一篇    下一篇

元素电负性和硬度的密度泛函理论研究

喻典;陈志达;王繁;李述周   

  1. 北京大学化学与分子工程学院,稀土材料化学及应用国家重点实验室,北京100871;北京大学香港大学稀土材料和生物无机化学联合实验室,北京 100871;重庆师范学院化学系,重庆 400047
  • 收稿日期:2000-04-03 修回日期:2000-06-26 发布日期:2001-01-15
  • 通讯作者: 陈志达 E-mail:zdchen@pku.edu.cn

Study on Electronegativity and Hardness of the Elements by Density Functional Theory

Yu Dian;Chen Zhi-Da;Wang Fan;Li Shu-Zhou   

  1. College of Chemistry and Molecular Engineering,State Key Laboratory of Rare Earth Material Chemistry and Applications,Peking University,Beijing 100871;Peking UniversityThe University of Hong Kong Joint Laboratory in Rare Earth Materials and Bioinorganic Chemistry,Beijing100871,China;Department of Chemistry,Chongqing Teachers College,Chongqing 400047
  • Received:2000-04-03 Revised:2000-06-26 Published:2001-01-15
  • Contact: Chen Zhi-Da E-mail:zdchen@pku.edu.cn

摘要: 应用密度泛函理论的DFTLDA、DFTLDA/NL和改进的Slater过渡态方法,把元素的电离能和电子亲合能的计算扩展到周期表的103种元素.并用有限差分方法计算了这103种元素的电负性和硬度.计算中考虑了相对论效应.计算结果比以前Robles等用密度泛函理论的XGL和Xα近似的交换相关泛函的计算结果有所改进,更接近实验值.

关键词: 电负性, 绝对硬度, 密度泛函理论

Abstract: Ionization Potentials and electron affinities of 103 elements are calculated by density functional theory at local density approximation (LDA) level and the LDA/AN level with further nonlocal corrections for exchange and correlation included selfconsistently.The finitedifference method is used in calculations on electronegativity and hardness of 103 elements.The calculated results for the various quantities represent an improvement over previous calculations by Robles and Bartolotti under a spin polarized density function theory with the ΧGL and Χα approximations to the exchangecorrelation function.The present calculation is to examine both the LDA and LDA/NL approximations in calculations for the ionization potential and electron affinity of the elements with an improved slater transitionstate method,and relativistic effects have also been taken into account in the present paper for 103 elements as compared with 86 in the previous work.It is shown that the results calculated by LDA/NL and the improved slater transitionstate method in general agree well with experimental values presented by Pearson,and are better than the reported values in the literatures[11,12].

Key words: Electronegativity, Absolute hardness, Density functional theory