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論文名稱 Title |
苯胺·氬及對氟苯胺·氬複合物的計算與光譜研究
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系所名稱 Department |
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畢業學年期 Year, semester |
語文別 Language |
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學位類別 Degree |
頁數 Number of pages |
71 |
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研究生 Author |
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指導教授 Advisor |
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召集委員 Convenor |
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口試委員 Advisory Committee |
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口試日期 Date of Exam |
2002-06-27 |
繳交日期 Date of Submission |
2002-07-04 |
關鍵字 Keywords |
複合物、團簇、半經驗法 Comlex, Cliuter, ab initio, semi-empirical |
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統計 Statistics |
本論文已被瀏覽 5658 次,被下載 3060 次 The thesis/dissertation has been browsed 5658 times, has been downloaded 3060 times. |
中文摘要 |
本論文研究的重點,就是以理論計算的方法探討苯胺和對氟苯胺 與氬形成的複合物的分子特性。結合了ab initio及半經驗法,我們計算芳香族化合物及其複合物分子。首先,我們利用HF、CIS和UHF計算方法配合著6-31+G*基底函數組計算出苯胺及對氟苯胺分子的最低位能、最佳幾何結構和相對應的分子振動頻率。我們發現,在苯胺及對氟苯胺分子在不同電子能態時的結構方面,我們發現這兩個分子在基態時屬於非平面性,但是當電子躍遷至第一激發態與離子基態時分子則變為平面結構。此外,利用包含Lennard-Jones位能式的半經驗法,可以計算出苯胺分子·氬和對氟苯胺·氬的最穩定結構、結合能及分子間vdW振動頻率。在計算中,基態,第一激發態與離子基態所得到的計算值與實驗結果大體一致。因此,我們可以利用計算出的結果,來輔佐實驗光譜上譜線的歸屬,進而瞭解複合物在不同電子能態的分子特性。 |
Abstract |
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目次 Table of Contents |
論文口試委員審定書………………………………….…………………I 謝誌……………………………………………...……………………….II 授權同意書………………………………………..…….….…………..III 摘要………………………………………………………..…………….V目錄………………………………………………………….………….VI 表目錄………………………………………….……………………..VIII 圖目錄…………………………………………….…………………….IX 壹、 緒論…………………………………………………………….01 貳、 理論計算………….……………………………………………06 一、 芳香環分子的計算………………………….…….………06 二、 複合物分子的計算…………………………..……………11 參、 計算結果………….……………………………………………17 一、 苯胺·氬…………………..……………………...…………17 (1) 苯胺在S0、S1與D0能態的分子結構………………17 (2) 苯胺·氬在S0、S1與D0電子能態的結構與結合能……………………………....………………...…23 (3) 苯胺·氬在S0、S1與D0電子能態的分子間振動頻率…………………………………..……………….32 1.vdW 振動頻率的計算方法描述………….…..…32 2.苯胺·氬的vdW振動運動之計算結果…….……..37 (4) 光譜位移…………………………………..….……40 二、 對氟苯胺·氬……….….….….…………………….………43 (1) 對氟苯胺在S0、S1與D0能態的結構…………….…43 (2) 對氟苯胺·氬在S0、S1與D0能態的結構與結合 能………………………………………………...…47 (3) 對氟苯胺·氬在S0、S1與D0能態的分子間振動頻率……………………………………………...……51 (4) 對氟苯胺·氬的光譜位移……….……………….…53 三、 苯胺·氬與對氟苯胺·氬複合物特性的比較……….…….…54 肆、 結論….…………………………………...…………….………56 伍、 參考資料….……………………………………………………57 |
參考文獻 References |
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