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    題名: 鍵結密度分析方法的測試與應用
    其他題名: Testing and applications of bonding density analysis method
    作者: 李欣隆;Li, Shin-Lung
    貢獻者: 淡江大學物理學系碩士班
    李明憲;Lee, Ming-Hsien
    關鍵詞: 密度泛函理論;鍵結密度;DFT;bonding-density
    日期: 2012
    上傳時間: 2013-04-13 11:02:55 (UTC+8)
    摘要: 本論文主要是針對本研究群自行開創的鍵結密度分析方法之初版本的實作程式,進行測試,提出分析報告,也協助除錯。

    在我們的工具裡,是把電荷密度的分佈以三度空間來呈現,利用鍵結密度分析方法工具針對不同的分子以及晶體來看化學鍵圖像的表徵,從一個總價電子雲的分佈中,分解出各個原子間 sigma、pi、delta等bonding、anti-bonding、non-bonding 的電子雲,將其加總又會得回原有的總電荷分佈。

    本論文進行之測試的項目主要有原子領域的分割、鍵領域的切割、原子軌域的呈現,以及鍵結密度。在實作的結果,我們能從總電荷密度中明確的抽離出鍵結電子跟反鍵電子。

    測試的結果顯示,分析工具程式大致可用,用在分析小分子時能能符合簡單的化學上之鍵結圖像,有些記憶體配置不夠節約的問題也在測試的過程中浮現,已反映給了組內的程式發展成員。晶體在晶胞邊界處有一明顯的程式臭蟲 bug,現正開始細部追蹤之流程,不久應能修改完成。
    The work of this thesis is consist of testing, reporting and help debugging the preliminary implementation of Bonding Density Analysis Tool code that was developed in our research group.
    In the Tool, Bonding Density Analysis method is used to analyse wavefunctions of molecules and crystals to get chemical bond characteristics, and show the density subsystems in 3D space. From usual total valence electron distribution, one can decompose it into sigma, pi, delta types bonding, anti-bonding and non-bonding electrons densities. If all added back, they will reproduce the original total electron distribution.
    The tests be conducted in this thesis include atom-domain partitioning, bond-domain partitioning, we also check atomic orbitals and final bonding density results. We confirm that we could always extract bonding and anti-bonding contribution from total electron density unambiguously.
    Based on our test results, this Analysis Tool is working, when applied on small molecules it can produce results that is in consistence with chemical intuition. Some problems due to inefficient memory allocation were also found and details forwarded to developers of the Tool. I also found a bug in the code related to the handling of crystal unit cell boundary, now the tracing of the source of error has begun, a fix should be available soon.
    顯示於類別:[物理學系暨研究所] 學位論文

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