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采用改进的半经验分子轨道法 (PPP MO)计算了 1 0种吲哚双碳菁类染料分子的电子结构和电子光谱 ,计算得到的最大吸收波长与实验值较好的一致 ;计算得到的荧光跃迁能ΔEf1 与荧光最大波数 υf1 存在如下关系 : υf1=3 1 376ΔEf1 +1 1 0 2 75 (k·cm- 1 ) ,r=0 981 8;计算得到的激发过程分子平均键级变化Δ p与荧光量子产率f1存在如下关系 :lnf1 =1 4 31 8lnΔ p +7 32 64,r=0 960 6;并讨论了电子结构与光谱性能的关系。
The electronic structures and electronic spectra of 10 kinds of indocyanines were calculated using the improved semi-empirical molecular orbital method (PPP MO). The calculated maximum absorption wavelength was in good agreement with the experimental data. The calculated fluorescence The transition energy ΔEf1 has the following relationship with the maximum fluorescence wavenumber υf1: υf1 = 3 1 376ΔEf1 +1 1 0 2 75 (k · cm-1), r = 0 981 8; and the calculated molecular average shift Δp and The fluorescence quantum yield f1 has the following relationship: lnf1 = 1 4 31 8lnΔp +7 32 64, r = 0 960 6; and the relationship between the electronic structure and the spectral performance is discussed.