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We report here the measurements of valence electron structure for the n-butane (C4H10) using high resolution (ΔE=0.9 eV FWHM, ΔP=0.1 a.u.) (e,2e) spectrometer. The impact energy was 1200eV plus binding energy (i.e. 1206 to 1232 eV) and symmetric non-coplanar kinematics was employed. The inner-and outer-valence energy spectrum is in agreement with published Photoelectron data. The experimental momentum profiles have been compared with calculations obtained using Hartree-Fock method with the minimum basis set and a high-level basis set, and also using density functional theory (DFT) density methods with a high level basis set. The agreement between theory and experiment for shape of orbital electron momentum distributions is generally good. 相似文献
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电子动量谱学自本世纪六十年代[1]以来,已发展成为探测原子分子的电子结构的强有力工具.借助电子动量谱学可获得精确的分子轨道电子密度分布,并能提供非常详细的电子运动和电子关联信息.有关这方面的理论和实验技术的详细综述可参考文献[2].到目前为止,运用光电子谱学方法,已对饱和烷烃的价壳层结合能谱进行了广泛的研究[3],但是用(e,2e)技术仅测量了甲烷[4,5]、乙烷[6]、丙烷[7]、丁烷[8]的价轨道电子动量分布.本文简要报导利用高分辨率(e,2e)谱仪获得的异丁烷分子的结合能谱和动量分布的实验… 相似文献
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