Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (01): 15-22.doi: 10.3866/PKU.WHXB20010104

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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

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