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High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers
Meng Li, Xu Shan, Shan-shan Niu, Ya-guo Tang, Fang Wu, Chun-kai Xu, Xiang-jun Chen
Hefei National Laboratory for Physical Sciences at the Microscale and Department of Modern Physics, University of Science and Technology of China, Hefei 230026, China
Abstract:
The outer-valence binding energy spectra of ethanol in the energy range of 9-21 eV are measured by a high-resolution electron momentum spectrometer at an impact energy of 2.5 keV plus the binding energy. The electron momentum distributions for the ionization peaks corresponding to the outer-valence orbitals are obtained by deconvoluting a series of azimuthal angular correlated binding energy spectra. Comparison is made with the theoretical calculations for two conformers, trans and gauche, coexisting in the gas phase of ethanol at the level of B3LYP density functional theory with aug-cc-pVTZ basis sets. It is found that the measured electron momentum distributions for the peaks at 14.5 and 15.2 eV are in good agreement with the theoretical electron momentum distributions for the molecular orbitals of individual conformers (i.e., 8a' of trans and 9a of gauche), but not in accordance with the thermally averaged ones. It demonstrates that the high-resolution electron momentum spectrometer, by inspecting the molecular electronic structure, is a promising technique to identify different conformers in a mixed sample.
Key words:  Electron momentum spectroscopy  Individual conformer  Ethanol  Density functional theory
FundProject:
乙醇分子的高分辨电子动量谱学研究:单个构象异构体的轨道电子动量分布
郦盟, 单旭, 牛珊珊, 唐亚国, 吴芳, 徐春凯, 陈向军
中国科学技术大学近代物理系, 合肥微尺度物质科学国家实验室(筹), 合肥 230026
摘要:
利用高分辨电子动量谱仪测量了乙醇分子外价轨道的电离能谱,通过对一系列角度关联的电离能谱进行解谱,获得了各个电离能峰对应的分子轨道电子动量分布.利用密度泛函理论方法计算了乙醇分子两种构象异构体的轨道电子动量分布,通过与实验结果进行比较,发现实验测量的电离能为14.5和15.2 eV能峰对应的电子动量分布分别与理论计算的单个构象异构体trans 8a'和gauche 9a轨道电子动量分布符合较好.
关键词:  电子动量谱学  单个构象异构体  乙醇  密度泛函理论
DOI:10.1063/1674-0068/29/cjcp1604080
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