淡江大學機構典藏:Item 987654321/51799
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    Please use this identifier to cite or link to this item: https://tkuir.lib.tku.edu.tw/dspace/handle/987654321/51799


    Title: 可分解之電子局域度指示量的ELI方法：實作與應用
    Other Titles: Decomposable electron delocalizability indicator ELI method : implementation and application
    Authors: 龔意耘;Kung, Yi-yun
    Contributors: 淡江大學物理學系碩士班
    李明憲;Lee, Ming-hsien
    Keywords: 電子局域;電子局域化;electron localizability indicator;ELF (electron localization function)
    Date: 2010
    Issue Date: 2010-09-23 16:08:59 (UTC+8)
    Abstract: 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 ).
    Appears in Collections:[Graduate Institute & Department of Physics] Thesis

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