中文摘要：

利用密度泛函和含时密度泛函理论方法研究了1，4-苯二硫醇分子在两个金团簇之间的表面增强拉曼散射及表面增强共振拉曼散射光谱．采用对应四种不同形式的电荷转移激发态能量的入射光，计算了表面增强共振拉曼光谱．结果显示，光谱增强的效果与电荷转移的形式密切相关．不同的电荷转移形式对增强因子的贡献是有差异的．

英文摘要：

Surface-enhanced Raman scattering （SERS） and surface-enhanced resonance Raman scattering （SERRS） spectra of the 1,4-benzenedithiol molecule in the junction of two Au3 clusters have been calculated using density functional theory （DFT） and time-dependent DFT method. In order to investigate the contribution of charge transfer （CT） enhancement, the wavelengths of incident light are chosen to be at resonance with four representative excited states, which correspond to CT in four different forms. Compared with SERS spectrum, SERRS spectra are enhanced enormously with distinct enhancement factors, which can be attributed to CT resonance in different forms.