CsCl中F_H(CN)^-缺陷中心的吸收光谱及无辐射过程理论研究

A THEORETICAL STUDY OF ABSORPTION PROPERTIES AND NONRADIATIVE PROCESS OF F_H(CN)-DEFECT PAIR IN CsCl CRYSTAL

本文采用扩展离子处理自洽迭代计算方法研究了CsCl中F_H(CN)^-缺陷中心基态两种不同位形F-(CN)^-及F-(NC)^-,认为在CsCl中F-(NC)^-位形是F_H(CN)^-缺陷中心应该优先占据的位形;计算了F_H(CN)^-的基态及激发态的能量一位形绝热势能曲线;研究了F_H(CN)^-的吸收光谱特性.计算结果与实验值符合得很好,并首次给出了该系统中无辐过程的物理机理.

Two distinct configurations, F-(CN)- and :F-(NC)-, of the ground state of FH(CN)- defect pair in CsCl crystal have been studied by the self-consistent calculation with extended-ion method. It is shown that F-(NC)- is the more likely occupied configuration in the crystal, in contrast to the conclusion of Crash. The energy-configuration adiabatic energy curves of the FH(CN)- defect pair are calculated in the ground state and excited state respectively. The reults of the calculation for absorption spectrum are in good agreement with the experiments. For the first time, a study of the mechanism of nonradiative process in this system is reported.