共查询到17条相似文献,搜索用时 78 毫秒
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以作者所在实验室最近完成的He原子基态的电子动全港学实验结果为基础,对三类He原子基态波函数进行了分析与检验.结果表明,电子动量话学是获取电子波西数信息的有用手段.且实验结果与理论计算的联系文*已报导了本实验室最近完成的He原子基态的电子动量话学实验结果.此实验的条件满足准自由碰撞的要求问,平面波冲量近似是适用的,因而实验测定的(e,Ze)反应的符合计数N可表为问本文自始至终采用原子单位(an),除非另有说明.在(1)中,C是比例常数,只与实验条件有关;PO,PI和马分别是人射电子和两个出射电子的动量,Th是… 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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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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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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High Resolution Electron Momentum Spectroscopy Study on Ethanol: Orbital Electron Momentum Distributions for Individual Conformers 下载免费PDF全文
Meng Li Xu Shan Shan-shan Niu Ya-guo Tang Fang Wu Chun-kai Xu Xiang-jun Chen 《化学物理学报(中文版)》2016,29(6):645-649
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. 相似文献
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Electron Momentum Spectroscopy Investigation on Electronic Structure of Iso-dichloroethylene Valence Shell 下载免费PDF全文
Yi-chun Wang Shan-shan Niu Ya-guo Tang Yu Zhang Xu Shan Chun-kai Xu Xiang-jun Chen 《化学物理学报(中文版)》2019,32(4):423-430
Here an electron momentum spectroscopy study on the electronic structure of valence shell of iso-dichloroethylene molecule is reported. The experiment is carried out with a binary (e, 2e) spectrometer at incident electron energy of 1200 eV, employing noncoplanar symmetric arrangement. The binding energy spectra and electron momentum distributions (EMDs) of iso-dichloroethylene valence shell have been obtained. Theoretical EMDs are predicted with both Hartree-Fock and density functional theory methods, generally indicating good agreements with the measurement results. The interference effect is observed to significantly influence the EMDs of 2a2 and 5b2 Cl lone-pair orbitals. 相似文献
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Min-fu Zhao Shan-shan Niu Qi-guo Tian Jing Yang Xu Shan Xiang-jun Chen 《化学物理学报(中文版)》2021,34(3):281-286
The binding energy spectrum and electron momentum profiles of the inner orbitals of methyl iodide have been measured using an electron momentum spectrometer at the impact energy of 1200 eV plus binding energy. Two peaks in the binding energy spectrum, arising from the spin-orbit splitting, are observed and the corresponding electron momentum profiles are obtained. Relativistic density functional calculations are performed to elucidate the experimental electron momentum profiles of two spin-orbit splitting components, showing agreement with each other except for the intensity in low momentum region. The measured high intensity in the low momentum region can be further explained by the distorted wave calculation. 相似文献
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The binding energy spectra and electron momentum distributions for the complete valence orbitals of ethanethiol were measured for the first time by binary (e, 2e) electron momentum spectroscopy employing non-coplanar symmetric kinematics at an impact energy of 1200 eV plus binding energy. The experimental results are generally consistent with the theoretical calculations using density functional theory and Hartree-Fock methods with various basis sets. A possible satellite line at 17.8 eV in binding energy spectrum was observed and studied by electron momentum spectroscopy. 相似文献
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Shan Xu Chen Liqing Chen Xiangjun Yang Xuefeng Li Zhongjun Liu Tao Zheng Yanyou Xu Kezun 《化学物理学报(中文版)》2005,18(3):295-297
The frontier molecular orbitals (HOMO and NHOMO) of CF2BrCl molecule have been firstly investigated by (e,2e) electron momentum spectroscopy. The experimental momentum profiles are compared with the theoretical profiles employing Hartree-Fock and density functional theory with 6-31G and 6-311+G(d) basis sets. Both HF and DFT calculations using 6-311+G(d) basis set can well describe the experiment, whereas those calculated using 6-31G basis set largely underestimate the experiment at the low momentum region. Furthermore, orbital electron density images show that HOMO and NHOMO have a mixed character of the bromine and chlorine lone pairs. 相似文献
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常用的气体分析质谱仪使用四极杆质谱作为分析器,分辨率一般低于300,无法解决同质量数离子带来的干扰问题.本实验自行研制了一种小型高分辨气体分析质谱仪,它采用电子轰击离子源反射式飞行时间质量分析器.仪器腔体总长45 cm,在m/z 28的位置,质量分辨率达到3000(Full width at half maximum,FWHM),实现了CO和N2的半峰谷分离;在m/z 69的位置,仪器分辨率达到5000(FWHM).在直接大气压进样条件下,可以检测到空气中136Xe(含量7.8 μ g/m3)和80Kr(含量2.8 μg/m3).使用ADC采集时,仪器的动态范围为1 06.该仪器将作为高端气体质谱仪,应用于过程监测在线分析、环境有机挥发物研究、热分析质谱及催化反应监测等领域. 相似文献
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使用B3LYP/TZVP//B3LYP/aug-cc-pVTZ方法系统研究了饱和烷烃分子CnH2n+2(n=4-6)的轨道电子动量光谱,比较了同分异构体CnH2n+2(n=4-6)对轨道动量分布的影响.结合二维空间分析方法对电子在坐标空间中的密度分布进行了系统的研究.计算结果表明,最内价壳层电荷分布主要由s电子贡献,第二近邻芯价壳层则主要由p电子贡献,而其余的价壳层则为sp杂化.最内价轨道表现出最大的谱线强度并且远大于其它轨道的谱线强度,而且正烷烃的谱线强度要大于异烷烃等同分异构体的谱线强度,表现出了明显的与甲基移动的个数有关的性质. 相似文献