采用Gauss 94量子化学程序实施团簇嵌入离子晶体

在Gauss 94基础上提出了一种团簇嵌入晶格技术,团簇中的电子和核都处于周围无限大晶格产生的库仑场中,库仑势由Ewald方法计算.对相应的单电子Hamilton算符及团簇系统总能量进行了修改.应用此嵌入技术对NaF:Cu⁺系统及NaF中F心缺陷进行了研究,计算出的NaF:Cu⁺系统的垂直激发能及F心光学激发能均与实验值符合得较好,说明了此种嵌入技术是切实可行的.

EMBEDDING CLUSTER IN IONIC CRYSTALS USING THE GAUSSIAN 94 QUANTUM CHEMICAL PROGRAM

A technique for embedding clusters of ions is presented,which are treated by the GAUSSIAN 94(G94) Quantum Chemical Program,in ionic crystals.The electrons and the nuclei of the clusters are in the Coulomb field created by the external infinite lattice.The Coulomb potential is calculated by the method of Ewald.The one-electron Hamilton array and the total energy of the cluster are revised.The method is illustrated by considering the NaF:Cu⁺ system and the formation of the F center defect in NaF.The calculated vertical excitation energies for NaF:Cu⁺ and the excitation energy of the F center are in fair agreement with the experiments,showing that the technique is credible.