利用分子的闭合轨道理论和分区自洽的迭代方法，首次从理论上计算了NO分子在强磁场中的回归谱。
Using molecular closed orbit theory and the region splitting and consistent iterative method, we firstly compute the recurrence spectra of NO molecule in strong magnetic field theoretically.
根据分子轨道理论，煤中低分子化合物的氧化自燃反应发生在电荷密度较大的原子部位，计算得到了煤有机质中低分子化合物发生氧化自燃反应的活性点。
According to the molecule orbital theory, the oxidation spontaneous combustion reaction of the low molecular compound in coal takes place at the atoms which charge density is thick.
本论文的工作是通过第一性原理计算，结合分子轨道理论和半导体理论等对金刚石和氮化锌半导体电子材料的相关性质进行探索和研究。
The dissertation is devoted to the properties study of diamond and zinc nitride semiconductor materials from first-principles, molecular orbital theory and semiconductor theory.
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