共查询到19条相似文献,搜索用时 171 毫秒
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电子动量谱学(EMS)是在原子、分子和固体物理中研究电子结构的一种强有力的工具,它基于运动学条件完全确定的(e,2e)碰撞电离反应[1-3].本文报告用高分辨电子动量谱仪首次测量得到丙烷门3H8)分子的价轨道电子(252)的动量分布·丙烷(C3Hs)价轨道电子的动量分布实验是 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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前文指出,电子动量语学是研究原子和分子结构的一种新方法,其价值在于:它既能直接得到电子能级,又能相当直接和精细地得到各个电子态的动圭分布(屯就是动会表象中的电子波函数模方).这些信息对量子化学等学科是极为有用的.在发达国家,电子动量语学已受到广泛的重视,但在国内还几乎是空白.虽然少数单位正在或准备开展这一工作,然而至今还没有成功的实验报导,其原因是国内还没有电子动量谱仪(Elec-tronM。nt。Spectro。ter,缩写为EMS),它是开展电子动量谱学实验的关键设备,在现阶段的国内外市场上均无产品出售,需要使… 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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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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A possible reason for the high intensity of the ion emission in the spectrum excitation in a plasma jet generated by a two-jet argon arc plasmatron was considered. The injection of a test substance as an air–solid suspension between the plasma jets (i.e., mixing of a hot plasma with a cold directional carrier-gas flow) created a radial temperature gradient and induced an intense argon influx from the dense plasma jets to the cold axial plasma zone used for analytical purposes. Favorable conditions were thus created for the analyte Penning impact ionization with argon ions. This was confirmed by the existence of a correlation between an increase in the intensity of ion lines with the carrier-gas flow rate (cooling rate) and the total energy of ionization and excitation of an element. It was shown that charge transfer from the argon ion to the analyte occurred only in the case when the total energy of the element was lower than 16 eV, i.e., lower than the ionization energy of argon plus its kinetic energy. 相似文献
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Alina Secrieru Susy Lopes Maria L. S. Cristiano Rui Fausto 《Molecules (Basel, Switzerland)》2021,26(14)
The prototropic tautomerism in 3(5)-aminopyrazoles was investigated by matrix isolation infrared (IR) spectroscopy, supported by DFT(B3LYP)/6-311++G(d,p) calculations. In consonance with the experimental data, the calculations predict tautomer 3-aminopyrazole (3AP) to be more stable than the 5-aminopyrazole (5AP) tautomer (calculated energy difference: 10.7 kJ mol−1; Gibbs free energy difference: 9.8 kJ mol−1). The obtained matrix isolation IR spectra (in both argon and xenon matrices) were interpreted, and the observed bands were assigned to the tautomeric forms with help of vibrational calculations carried out at both harmonic and anharmonic levels. The matrix-isolated compound (in argon matrix) was then subjected to in situ broadband UV irradiation (λ > 235 nm), and the UV-induced transformations were followed by IR spectroscopy. Phototautomerization of the 3AP tautomer into the 5AP form was observed as the strongly prevalent reaction. 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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The absorption, reflection, and scattering of IR radiation by aqueous ultradisperse systems that absorb argon are studied with the molecular dynamics method on the basis of a flexible molecule model. Both the real and imaginary parts of dielectric permittivity are substantially increased at frequencies corresponding to intramolecular vibrations of atoms when each cluster of aqueous system adsorbs one argon atom. This effect disappears for the real part and becomes weak for the imaginary part of dielectric permittivity when there are two argon atoms added per cluster. In the region of intramolecular frequencies, the absorption coefficient of aqueous disperse systems containing argon increases as well. The reflection coefficient of the systems of water clusters that absorbed argon decreases in the frequency region of vibrations of molecules and increases in a frequency range corresponding to intramolecular vibrations. The power of radiation generated by cluster systems at the expense of thermal energy increases considerably when there is one adsorbed argon atom per cluster and decreases with a twofold increase in the number of argon atoms in clusters. 相似文献
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Summary Analytic equations of the multiconfigurational SCF (MCSCF) response theory are combined with the finite-field (FF) approach to compute static and frequency dependent electric and magnetic properties of the Argon atom. A complete active space (CAS SCF) function including the 3s, 3p, 3d, 4s and 4p orbitals in the active space and a large (17s 13p 7d 5f 3g) basis set are employed. This permits an accurate determination of various linear and non-linear response properties such as e.g. electric dipole polarisability and second hyperpolarisability, Verdet constant, magnetisability and second hyperpolarisability. The results, both for the static values and for the frequency dependence of these properties, compare well with other most recent experimental and theoretical data.Dedicated to Jan Linderberg on the occasion of his 60th birthday 相似文献
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《Chemical physics letters》1987,134(1):76-82
The argon 3s binding energy spectrum has been measured at high energy resolution using magic angle photoelectron spectroscopy and monochrornatized synchrotron radiation in the photon energy range 60–170 eV. The well-resolved fine structure in the Ar 3s satellite spectrum includes several newly observed ion states. This new and much more detailed spectroscopie information clarifies and corrects earlier conclusions based on the interpretation of lower resolution PES, XPS and EMS binding energy spectra and their comparison with theory. 相似文献
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The excitation capability of an argon microwave plasma flame expanded at atmospheric pressure has been studied. For this purpose, argon with different proportions of nitrogen was introduced at the end of the expanded flame, where the population densities of the atomic argon levels were still high enough. Optical emission spectra allowed the identification of different excited species in the plasma. When argon containing nitrogen was added at the end of the plasma flame, all argon lines emitted in this region were highly quenched, emission due to species containing nitrogen (NH, CN) was enhanced and a noticeable increase in the emission of N2 (C 3Πu ? B 3Πg) was observed. On the contrary, the weak emission of $ {\text{N}}_{2}^{ + } \left( {B^{ 2} \sum_{u}^{ + } - X^{ 2} \sum_{g}^{ + } } \right) $ was scarcely affected. According to these results it is possible to conclude that metastable argon atoms from the expanded flame are the main energy carriers when generating N2 reactive species in this plasma zone. 相似文献
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Observation of Interference Effects in (e, 2e) Electron Momentum Spectroscopy of SF6 (cited: 1)
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Min-fu Zhao Xu Shan Jing Yang En-liang Wang Shan-shan Niu Xiang-jun Chen 《化学物理学报(中文版)》2015,28(5):539-544
Two-dimensional electron density map (2D map) of binding energy and relative azimuthal angle (i.e., momentum) for the outer-valence molecular orbitals of SF6 has been measured by a highly sensitive electron momentum spectrometer with noncoplanar symmetric geometry at the impact energy of 1.2 keV plus binding energy. The experimental electron momentum profiles for the relevant molecular orbitals have been extracted from the 2D map and interpreted on the basis of the quantitative calculations using the density functional theory with B3LYP hybrid functional. For the outermost F2p nonbonding orbitals of SF6, the interference patterns are clearly observed in the ratios of the electron momentum profiles of molecular orbitals to that of atomic F2p orbital. 相似文献
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Comparative studies on excitation of nickel ionic lines between argon and krypton glow discharge plasmas 总被引:2,自引:0,他引:2
Kazuaki Wagatsuma Hitoshi Honda 《Spectrochimica Acta Part B: Atomic Spectroscopy》2005,60(12):1538-1544
The emission characteristics of nickel ionic lines in a glow discharge plasma are investigated when argon or krypton was employed as the plasma gas. Large difference in the relative intensities of nickel ionic lines which are assigned to the 3d84p–3d84s transition is observed between the krypton plasma and the argon plasma. Different intense Ni II lines appear in the krypton spectrum and in the argon spectrum, such as the Ni II 231.601 nm for Kr and the Ni II 230.009 nm for Ar. The excitation energy of these Ni II emission lines can give a key in considering their excitation mechanisms. The explanation for these experimental results is that charge-transfer collisions between nickel atom and the plasma gas ion play a major role in exciting the 3d84p excited levels of nickel ion. The conditions for energy resonance in the charge-transfer collision determine particular energy levels having much larger population; for example, the 3d84p 4D7/2 level (6.39 eV) for Kr and the 3d84p 4P5/2 level (8.25 eV) for Ar. 相似文献