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元素电负性和硬度的密度泛函理论研究
引用本文:喻典,陈志达,王繁,李述周.元素电负性和硬度的密度泛函理论研究[J].物理化学学报,2001,17(1):15-22.
作者姓名:喻典  陈志达  王繁  李述周
作者单位: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
基金项目:国家自然科学基金项目(29831010,20023005)和国家重大基础研究项目(G1998061306)
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  
收稿时间:2000-04-03
修稿时间:2000年4月3日

Study on Electronegativity and Hardness of the Elements by Density Functional Theory
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(1):15-22.
Authors:Yu Dian  Chen Zhi- Da  Wang Fan Li Shu- Zhou
Institution: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
Abstract:Ionization Potentials and electron affinities of 103 elements arecalculated 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 literatures11,12].
Keywords:Electronegativity  Absolute hardness  Density functional theory
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