南京师大学报（自然科学版）2001，Vol.24Issue(1)：51-54,4.
NaF中F心的从头计算
F-Center in NaF Studied by ab initio Methods
摘要
Abstract
A technique for embedding clusters of ions,which are to betreated by the Gaussian 94(G94) Quantum Chemical Program,in ionic crystals is presented.The electrons and the nucleus of the cluster are in the Coulombic field created by the external infinite lattice,and these interactions are included in the Hartree-Fock operator.The method is illustrated by considering the formation of the F center defect in NaF.The calculated excitation energy of the F center is in fair agreement with the experiment,showing that the technique is credible.关键词
F心/从头计算/离子晶体分类
数理科学引用本文复制引用
黄桂芹..NaF中F心的从头计算[J].南京师大学报（自然科学版）,2001,24(1):51-54,4.
