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采用杂化CIS-DFT方法研究了外电场对乙烯分子基态和激发态性质的影响,结果表明外电场对分子几何结构,总能量,偶极矩,极化率,振子强度和激发能有显著影响.CIS-DFT的优点在于能确定外场下分子的对称性,给出正确的激发顺序以及分子轨道的电子组态,由此导出乙烯分子的激发态,结果与实验一致.首次研究了乙烯分子的外电场效应.与其他从头算方法相比,杂化CIS-DFT方法计算精确和效率相对较高,可用于研究大分子体系. 相似文献
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By using the closed orbit theory, the photodetachment cross section of H^- near a metal surface is derived and calculated. The results show that the metal surface has great influence on the photodetachment process. As the ion-surface distance is very large, the influence of the electrostatic image potential caused by the metal surface becomes small and can be neglected. The period, action, and length of the detached electron's closed orbit are nearly the same as the case of the photodetachment of H^- near an elastic interface. However, with the decrease of the ion-surface distance, the influence of the metal surface becomes significant. The amplitude of the oscillation in the photodetachment cross section becomes complicated. Each resonance peak in the Fourier transformed cross section is associated with one electron's closed orbit. Unlike the case of the photodetachment of H^- near an elastic interface, the length of the closed orbit does not equal the twice distance between the ion and the surface. But with the increase of the ion-surface distance, the length of the closed orbit approaches the case of the closed orbit near an elastic interface, which suggests the correctness of our method. This study provides a new understanding on the photodetachment process of H^- in the presence of a metal surface. 相似文献
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