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The coupled equation method (CEM) has been applied to investigating the resonance structures for the ground state ls~22s~2S of the neutral lithium from the first threshold up to 64.5 eV.Resonance structures of atomic lithium due to single excitations of the ls and 2s electrons are studied by infinite-order calculations in detail.The effect of spin-orbit splitting is also included for some of the low-lying ls2snp(↑↓) resonance, and the influence of the interference between ls2s ~3Snp↓and ls2s ~1Snp↑states on the resonance structure has been confirmed theoretically.The results show that the presented technique can give the reasonable resonance structures very well in photoionization processes. 相似文献
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The photo-detachment cross section of H^- near two parallel elastic interfaces is derived and calculated by using the closed orbit theory. The photo-detachment cross section of H^- near two interfaces is shown to exhibit multi-periodic oscillations when the distance between the H^- and the interface is varied. Each peak in the Fourier transformed photo-detachment cross section corresponds to the length of a closed orbit, which is quite similar to the case of atomic spontaneous emissions in a dielectric slab. This study provides a new understanding of the photo=detachment process of H^- in the presence of interfaces. 相似文献
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The evolution of the photoabsorption cross sections of atomic xenon
with number densities varying from ideal gas to condensed matter
has been studied by an alternative view in the present work. The
alternative expressions of the photoabsorption cross sections
presented by Sun et al recently were used with the local field
models that has proven to be generalized easily to multiatomic
systems including molecules and condensed phase systems. The present
results show that the variation of the photoabsorption cross
sections of atomic xenon in the giant resonance region from the
isolated to the condensed conditions is very small, which agrees
well with the variation law of the solid and gas experiments. 相似文献
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采用密度泛函理论和非平衡格林函数相结合的方法研究了S原子作为单、双端基的(CH3)2-OPE (齐聚苯乙炔)和(NH2)2-OPE分子在金电极间的电子输运性质. 通过第一性原理优化计算获得分子部分稳定结构, 再置于Au电极之间构成两极系统, 然后再优化整个两极系统获得稳定结构. 另外, 通过非平衡格林函数方法计算了两极系统的电子输运性质. 计算结果表明, 不同的修饰基团和桥接方式可以导致两极系统的开关效应、负微分电阻行为和整流行为等不同的电子输运性质. 通过计算不同偏压下的分子体系投影轨道电子分布、透射谱、态密度, 对这些新异的电输运性质出现的机理进行了解释. 相似文献
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This paper investigates the effect of basis sets through the potential energy curves(PECs) of six rare gas complexes He 2,Ne 2,Ar 2,He-Ne,He-Ar,and Ne-Ar.The coupled cluster singles and doubles method with perturbative treatment of triple excitations,doubly augmented basis sets of d-aug-cc-pVQZ,bond functions,and basis set superposition errors are employed.The diffuse function is more effective than the polarization function on describing the dissociation energy.The PECs are fitted into analytical potential energy functions(APEFs) using three expressions.It is found that all the expressions are suitable for describing the complexes of rare gases.Based on these APEFs,the spectroscopic parameters are calculated and the results are compared with the theoretical and experimental data available in the literature. 相似文献
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聚乙二醇蓄热调温性能及其在功能纺织品上的应用 总被引:12,自引:1,他引:12
对聚乙二醇(PEG)的自身交联及其与纤维素纤雏之间的交联反应进行了研究,探讨了交联前后PEG热活性的变化,并对PEG在焙烘交联时的受热稳定性以及分子量对热活性的影响进行了讨论。研究表明,PEG发生交联反应后,热性能参教产生偏移,热活性降低;热活性与分子量有直接关系;过高的焙烘温度将导致PEG氧化降解,热活性下降。在适宜的工艺条件下,纺织品经PEG后整理可获得热活性。 相似文献
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利用周期轨道理论,我们计算了在不同情况下,一个粒子在二维谐振子势中存在和不存在磁通量时的量子能级密度.重点讨论了磁通量对量子能级密度的影响.计算结果表明:当二维谐振子势的频率比值是有理数时,量子能级是分立的,能级密度中的每一条峰正好对应一个量子能级.然而,当频率比是无理数时,能级密度发生振荡,当加上磁通量后,振荡减小.这可以看作是Aharonov-Bohm效应的结果. 相似文献