本論文有三個主要工作。第一部分,整體電子局域 ELF[Electronic localization function ]介紹了Becke and Edgecombew 為分子以及晶體結構 提供了一個簡單的電子局域化的觀測。原創觀點是由相同自旋電子對機率密度 [same-spin pair probability density]以及條件機率密度[conditional same-spin pair probability]在Hartree-Fock 近似下出發的,經由球平均泰 勒展開以後,人為定出了ELF 最原始的公式。這個工具呈現了有別於總電子雲 密度的拓墣學上的呈現,提供了對於電子局域化以及化學鍵的分析工具。 第二部份,直接由電子對密度(electron-pair density)推導而獲得 ELI-D。可以對個別的局部電子系統,包含每一個軌域拆解的電子局域分析。 並且整體的ELI-D 可以視為每個軌域的pELI-D 的貢獻。第三部份,初步探討 吸收邊緣的吸收密度與電子局域之間的關係。
In this thesis , there are three feature works will be displayed . the first work is implementation of Electron localization function ( ELF ) , ELF exactly defined electron localization , further more it will give a new bonding configuration of materials (Molecules , Covalent , Ionic , Lone pair ) in topological representation . The second one , Decomposable Electron Localization Indicator (ELI-D) successfully decomposed total electron localization into orbital contribution displaying in topologically representation will be implemented in CASTEP . The third one , I will do some preliminary study of the relationship between total electron localization and absorption electron density ( which is the new method investigating the electron absorption in the space provided by M.H.Lee , 2006 ).