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	元素电负性和硬度的密度泛函理论研究; Study on electronegativity and hardness of the elements by density functional theory
	喻典 ; 陈志达 ; 王繁 ; 李述周
	2001
关键词	电负性 绝对硬度 密度泛函理论 electronegativity absolute hardness density functional theory
英文摘要	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 .; 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 X-GL and X-alpha 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]).; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000166615000004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; SCI(E); 中文核心期刊要目总览(PKU); 中国科学引文数据库(CSCD); 9; 01; 15-22; 17
语种	中文
出处	万方 ; 知网 ; SCI
出版者	物理化学学报
内容类型	其他
源URL	[http://hdl.handle.net/20.500.11897/78508]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	喻典,陈志达,王繁,等. 元素电负性和硬度的密度泛函理论研究, Study on electronegativity and hardness of the elements by density functional theory. 2001-01-01.

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