物理化学学报2001，Vol.17Issue(1)：15-22,8.
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
摘要
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 literatures[11,12].关键词
电负性/绝对硬度/密度泛函理论引用本文复制引用
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):15-22,8.基金项目
国家自然科学基金项目 （）
