以密度泛函论与局域近似法及改进过渡态计算软硬度  

Calculation of Hardness Scale for Elements on Density Functional Theory (DFT) with Generalized Local Density Approximation (LDA) and Modified Slater Transition-State (MST)

作　　者：张梦军[1] 覃仁辉[2] 黄莺[3] 李志良[2] 

机构地区：[1]第三军医大学检验系,重庆400038 [2]重庆大学化学化工学院应用化学系,重庆400044 [3]湖南中医学院药学分院,湖南长沙410007

出　　处：《西南师范大学学报（自然科学版）》2005年第1期108-112,共5页Journal of Southwest China Normal University(Natural Science Edition)

基　　金：教育部春晖计划启动基金资助项目(1999 03/38);原机械部人才专项基金资助项目(1997 01 23).

摘　　要：应用密度泛函论(DFT)及其局域近似法(LDA)、局域近似法加全域性校正(LDB: LDA GCE)和改进斯莱特过渡态法(MST), 并依能量型标度定义, 采用有限差分法(DDM), 同时考虑相对论效应, 对元素电离能 P和电子亲合能Q 及原子软硬度U等进行精确估计与理论预测. 把计算扩展到全部 112 种元素, 计算值相当文献值水平或优于其它近似泛函法, 更接近实验值. 该U值在分子模建与设计等方面将获广泛应用.Softness and hardness scale U of atoms is estimated and predicted more precisely together with their ionization potential P and electron affinity Q by density functional theory (DFT) combined with either local density approximation (LDA) or with further global corrections for exchange included self-consistently (LDB: LDA-GCE) as well as modified Slater transition-state method (MST) and definite-differentiation method (DDM) under partial consideration of relativistic effects. Calculations are extended toward all 112 elements and the results are obtained better than the previously reported, in general agreement well with experimental values, for the various quantities represent an obvious improvement. Results calculated by the extended DFT-LDB technique are presented and the developed new softness-hardness scale will widely be applicable in many fields such as molecular modeling and design.

关 键 词：软硬度 元素电离能 电子亲合能 密度泛函理论 局域密度近似 全域性校正 改进过渡态法 有限差分法 

分 类 号：TQ011[化学工程] O64[理学—物理化学]