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The binding energy spectra and momentum profiles for the valence shells of ethane have been measured by using multichannel EMS spectrometer. The results are compared with the available experimental and theoretical results. The present result of the experimental momentum profile of 3a1g has an obvious minimum as predicted by the theoretical calculations. 相似文献
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The electron momentum distribution of 3σu orbital of carbon dioxide has been meas-ured at high momentum resolution.Through comparation between experimental and theoretical results,the calculation by DFT-B3LYP method using 6-311++G* basis set is more agree-ment with the experimental data than other calculations. 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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Zhou Hui Su Guolin Ren Xueguang Zhang Shufeng Li Bin Ning Chuangang Li Guiqin Deng Jingkang 《化学物理学报(中文版)》2004,17(3):233-235
The electron momentum spectroscopy of the inner valence orbitals 3a1 and 2b2 of methylene fluoride was studied by electron momentum spectroscopy(EMS). The experiment was performed using a high resolution(ΔE=1.15 eV FWHM,Δp=0. 1 a. u.)(e,2e)EMS spectrometer. The experimental momentum profiles of these two orbitals are compared with those calculated by Hartree-Fork method and Density Functional Theory. 相似文献
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Ren Xueguang Zhang Shufeng Su Guolin Ning Chuangang Zhou Hui Li Bin Huang Feng Li Guiqin Deng Jingkang 《化学物理学报(中文版)》2005,18(5):665-669
The electron momentum profile for inner valence orbitals 2b and 3a of cyclohexene (C6H10) was firstly studied by the binary (e,2e) electron momentum spectroscopy (EMS), at the impact energy of 1200 eV plus binding energy using symmetric non-coplanar kinematics. The complete valence shell binding energy spectrum of C6H10 was also obtained. The experimental momentum profile of the summed orbitals was compared with Hartree Fock (HF) and density functional theory (DFT) methods with various basis sets. The experimental measurement was well described by the HF and DFT calculations except for the low-p region (p<0.25 a.u.). Experimental small “turn-up” effects of momentum profile in the low-p region could be due to the distorted wave effects. 相似文献
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由于工业的迅速发展,使得空气质量急剧下降,因此对影响大气的分子进行深入研究变得非常必要.本实验室已经对影响环境的甲烷[1]、丙烷[2]、CO2[3]等分子进行了电子动量谱研究,为环保提供了有用的数据.CFCl3作为工业广泛应用的气雾剂和制冷剂原料,它的大量使用导致了大气中臭氧的减少[4].前人已用光电子谱学的方法[5-8]研究了CFCl3,我们又用电子动量谱的手段对CFCl3分子进行了进一步的研究,即从波函数的层次上详细了解CFCl3的电子结构. 相似文献
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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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Yu-feng Shi Xu Shan En-liang Wang Hong-jiang Yang Wei Zhang Xiang-jun Chen 《化学物理学报(中文版)》2015,28(1):35-42
The binding energy spectra and electron momentum distributions for the outer valence molecular orbitals of gaseous 2-fluoroethanol have been measured by the non-coplanar asymmetric (e, 2e) spectrometer at impact energy of 2.5 keV plus binding energy. The quantitative calculations of the ionization energies and the relevant molecular orbitals have been carried out by using the outer-valence Green’s function method and the density functional theory with B3LYP hybrid functional. The observed ionization bands in binding energy spectra, as well as the previous photoelectron spectrum which was not assigned, have been assigned for the first time through the comparison between experiment and theory. In general, the theoretical electron momentum distributions calculated by B3LYP method with aug-cc-pVTZbasis set are in line with the experimental ones when taking into account the Boltzmannweighted thermo-statistical abundances of five conformers of 2-fluoroethanol. 相似文献
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用INDO系列方法对C2H5C60H的1,2-加成和1,4-加成两种产物异构体的结构进行了理论研究,结果表明1,2-C2H5C60H具有Cs对称性,1,4-C2H5C60H没有任何对称性,1,2-C2H5C60H的总能量比1,4-C2H5C60H的低。以此优化构型为基础,计算了两种产物异构体的电子吸收光谱,讨论了其光谱红移的原因,同时对产物的NMR谱进行了探讨。 相似文献
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利用INDO自洽场方法和Edmiston-Ruedenberg定域化方法,计算了多面体碳烷C2nH2n(n=2,3,4,5和10)及其骨架C2n,讨论了它们的电子结构、稳定性和化学键性质。 相似文献
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用INDO系列方法研究了由C60^2-制备的衍生物HC60CH2C6H5的结构和UV光谱。结果表明,六元环上的1,2-异构体具有Cs对称性,1,4-异构体具有C1对称性。以优化构型为基础,计算两种加成产物的UV光谱,表明1,2-异构体的特征吸收与实验值相符;同时,对1,4-异构体的UV光谱进行了理论预测,对电子跃迁进行了理论指认,并分析了光谱红移的原因。 相似文献