元素电子亲和势的密度泛函理论计算  

A Study of Electron Affinities of the Elements by Density Functional Theory

作　　者：喻典[1] 梁国明[1] 

机构地区：[1]重庆师范大学化学学院,重庆400047

出　　处：《重庆师范大学学报（自然科学版）》2005年第1期39-42,共4页Journal of Chongqing Normal University:Natural Science

基　　金：重庆市教委科学技术研究项目(NO.040806)

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,把元素的电子亲和势的计算扩展到周期表的103种元素。计算中考虑了相对论效应。计算结果比以前Robles和Bartolotti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Pearson的实验值。Electron affinities of the 103 elements are calculated by density functional theory at local density approximation(LDA) level and the LDA/NL level with further non-local corrections for exchange and correlation included self-consistently.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 X_(GL) and X_α approximations to the exchange-correlation function.The present calculation is to examine both the LDA and LDA/NL approximations in calculations for the eclectron affinities of the elements with an improved Slater transition-state method.The 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 experimental values presented by Pearson,and are better than the reported values in the literature.

关 键 词：密度泛函理论 电子 过渡态 近似 相对论效应 DFT 周期表 中考 元素 计算结果 

分 类 号：O641[理学—物理化学] G633[理学—化学]