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国家自然科学基金(10274040)

作品数:4 被引量:1H指数:1
相关作者:陈常青冀勇莫炯张金仓李平林更多>>
相关机构:上海大学中国科学院郑州大学更多>>
发文基金:国家自然科学基金国家教育部博士点基金更多>>
相关领域:理学更多>>

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噻吩分子9a_(1)+5b_(2)轨道的电子动量谱学研究
2005年
报道了噻吩(C4H4S)分子9a1+5b2轨道的电子动量谱,并采用不同大小的基组通过Hartree-Fock和密度泛函方法计算得到了C4H4S分子9a1和5b2轨道的动量谱,实验结果与理论计算符合较好,含有弥散和极化函数的大基组得到的结果与实验符合得更好.
张书锋苏国林任雪光宁传刚李彬周晖李桂琴邓景康
关键词:电子动量谱学密度泛函理论HARTREE-FOCK电子结构
Experimental and calculated momentum densities for the complete valence orbitals of the antimicrobial agent diacetyl
2005年
The first electronic structural study of the complete valence shell binding energy spectra of the antimicrobial agent diacetyl, encompassing both the outer and inner valence regions, is reported. The binding energy spectra as well as the individual orbital momentum profiles have been measured by using a high resolution (e, 2e) electron momentum spectrometer (EMS) at an impact energy of 1200eV plus the binding energy, and using symmetric noncoplanar kinematics. The experimental orbital electron momentum profiles are compared with self-consistent field (SCF) theoretical profiles calculated using the Hartree-Fock approximation and Density Functional theory predictions in the target Kohn-Sham approximation which includes some treatment of correlation via the exchange and correlation potentials with a range of basis sets. The pole strengths of the main ionization peaks from the inner valence orbitals are estimated.
苏国林任雪光张书锋宁传刚周晖李彬李桂琴邓景康
关键词:DIACETYL
Investigation of outer valence orbital of CF2Cl2 by a new type of electron momentum spectrometer
2005年
Electronic states of CF2Cl2 (dichlorodifluoromethane, Freon 12) have been studied using a new type of electron momentum spectrometer with a very high efficiency at an impact energy of 1200 eV plus binding energy. The experimental electron momentum profiles are compared with the density functional theory (DFT) and Hartree-Fock (HF) calculations. The relationship between orbital assignments in different coordinate systems is discussed. A new method of difference analysis based on the new type of electron momentum spectrometer is used to clarify the ambiguities regarding the orbital ordering.
宁传刚任雪光邓景康苏国林张书锋黄峰李桂琴
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