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Multi-reference configuration interaction is used to produce potential energy curves(PECs) for the excited B1Π state of KH molecule.To investigate the correlation effect of core-valence electrons,five schemes are employed which include the different correlated electrons and different active spaces.The PECs are fitted into analytical potential energy functions(APEFs).The spectroscopic parameters,ro-vibrational levels,and transition frequencies are determined based on the APEFs and compared with available experimental and theoretical data.The molecular properties for B1Π obtained in this letter,which are better than those available in literature,can be reproduced with calculations using the suitable correlated electrons and active space of orbitals. 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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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 ionization spectrum of sulfur dioxide has been successfully studied by using the symmetry-adapted-cluster configuration-interaction (SAC-CI) general-R and SD-R methods and the basis set correlation-consistent polarized valence triple-zeta (cc-pVTZ). The SAC-CI general-R method reproduces the experimental spectrum well for both the main peaks and the satellite peaks of ionization spectrum of SO2. The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as X^2A1, A^2B2, B2A2, C^2B1,D^2A1, E^2B2 and F^2A1. Besides, the equilibrium structures and adiabatic ionization potentials (AIPs) of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method. 相似文献
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The influence of the ultra-short pulse wavelength on the populations in the three electronic states of CsI molecule is investigated using the time-dependent wave packet method. The calculated results show that the populations in the two excited states approach to the maxima at the wavelengths of 369 nm and 297 nm, respectively. The photodissociation reaction channels of the CsI molecule can be chosen by controlling the pump pulse wavelength. 相似文献