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本文基于金属簇模型和单激发组态相互作用方法 ,用 H/ Ptnδ( n=5,6) ( δ=0 ,- 1 )簇模拟了 Pt( 1 0 0 )电极上不同吸附位的电子跃迁性质。计算结果表明当采用 51 4.5nm入射激发光时 ,桥位和穴位吸附的电子跃迁偶极矩和振子强度都很小 ,因而 Raman信号太弱 ,不能检测到 ;只有在高覆盖度下的氢顶位吸附 ,才能检测到 Raman信号。与实验结果一致。
In this paper, the electron transitions of different adsorption sites on Pt (100) electrode were simulated by H / Ptnδ (n = 5, 6) (δ = 0, -1) clusters based on the metal cluster model and single excitation configuration interaction. nature. The calculated results show that the electronic transition dipole moment and dipole moment at bridge sites and acupoints are very small when using 51.5 nm incident excitation light, so the Raman signal is too weak to be detected. Only under the high coverage of the hydrogen top Bit adsorption, in order to detect the Raman signal. Consistent with the experimental results.