臺灣博碩士論文加值系統

本論文主要是研究雙原子分子吸附在固體表面時的轉動能態以及受到外加電場作用下其轉動能態的變化,內容可分成三個部分,首先是計算轉子在有限高方角錐和有限高角錐位能井作用下的轉動能量,其次是計算受到外加電場作用下導致轉動能量的變化,再來是計算受到電場作用所導致轉動能態分佈的改變。
在比較有限高方角錐位能井和有限高角錐位能井的結果後,發現固體表面對稱性對轉動能量影響是明顯的,我們也從波函數空間分佈證明上述結果。在電場作用下的轉動能量和轉動能態分佈的計算中呈現了隨電場增強而產生了巨大的變化。這種變化我們也利用了波函數空間分佈和系統的對稱破壞來解釋。而這些計算結果也可以提供往後這方面研究和實驗一個參考比較的資料。

This thesis studies basically the behaviors of the rotational states of an adsorbed diatomic molecule on the surface of a solid under the acting of the external electric field. The content of this thesis is main by divided into three points. In the first points we calculate the rotational energy of a rotator
that is hindered inside a finite conical well and finite quadrilateral conical well. In the next point we calculate the behaviors of the rotational energy levels of the hindered rotor generated by the external electric fields. In the final point, we calculate the distribution of the rotational spectra of the rotor caused by the electric field.
By comparing the calculating result of finite conical well and that of finite quadrilateral conical well, we can find out the effect caused by the symmetry change of the solid surface. Our results can be also proved by drawing the 3-D distribution of the wave function. The calculated rotational states and spectra under the electric field manifest that they depend quite sensitively on the electric fields. We explain this phenomenon by using the distribution of the wave function and breakdown of symmetry of the system. The calculating results of this thesis can provide very useful data for future studies of experimenters .

第一章緒論..............................................1
第二章理論及方法........................................6
2.1 波恩-歐本海默近似法.................................6
2.2 雙原子分子的轉動....................................7
2.3 吸附雙原子分子在固體表面的Schrödinger方程式.........8
2.4 Shih的模型和本論文的模型............................9
2.5 利用平面波法來求解禁制能量與波函數..................13
2.6 吸附表面雙原子分子在外加電場下的Schrödinger方程
式..................................................15
2.7 吸附表面雙原子分子在外加電場下的轉動能態分佈........17
2.8 Bloch wave存在嗎?...................................19
第三章結果與分析........................................21
3.1 和Shih的一些結果比較............................21
3.2具4重對稱表面位能井模型...........................23
3.3吸附在固體表面雙原子分子在外加電場下的轉動能量....31
3.4吸附在固體表面雙原子分子在外加電場下的轉動能態分佈41
第四章結稐與發展........................................46
參考文獻...................................................48

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