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Citation: Yu Dian, Chen Zhi-Da, Wang Fan, Li Shu-Zhou. Study on Electronegativity and Hardness of the Elements by Density Functional Theory[J]. Acta Physico-Chimica Sinica, ;2001, 17(01): 15-22. doi: 10.3866/PKU.WHXB20010104 shu

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

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 Date: 3 April 2000
Available Online: 15 January 2001

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].
- Electronegativity;Absolute hardness;Density functional theory
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