KCl中F_H(CN)^-的吸收、发射光谱及e-v能量转换机理研究

A STUDY OF ELECTRON ABSORPTION, EMISSION AND e-v ENERGY TRANSFER PROCESS OF F_H (CN)^- DEFECT PAIR IN KC1

以扩展离子处理方法(SLC)从理论上研究了KCl中F_H(CN)^-缺陷中心的基态和激发态的特性,理论计算值与FH(CN)^-在KCl中的吸收、发射光谱的实验值符合得很好。计算了(CN)^-分子在KCl中的本征振动频率,解释了F_H(CN)^-的振动荧光光谱及相应的Raman谱,指出Raman振动谱中峰的劈裂应该来源于(CN)^-分子在KCl中的4个不同位形。最后,研究了F心电子与(CN)^-本征振动的e-v能量转换过程,指出(CN)^-的呼吸模的本征激发(m=0到m=1)是由于受激F心电子的极化场的作用。

A theoretical study of the properties of the ground state and excited state of FH(CN)- de-fect pair in KC1 crystal has been conducted by using the SLC extended-ion method. The resul-ts of the calculation for electronic absorption and emission are in good agreement with the ex-periments. Under the harmonic approximation, we calculate the frequencies of the (CN)~ stre-tching vibration. It is reasonable to attribute the observed splitting into four components in Ra-man vibrational spectrum to the four inequivalent (CN)- orientations with respect to the [110] neighboring F centre. Finally, the e-v energy transfer processes has been studied, It is pointed out that during the relaxation process polarization causeed by the change in F electrcr nic state would excite the (CN)- stretching mode from m = 0 to m = l.