摘要
用ＤＦＴ方法对ＮｉＢ３双重态和四重态两种多重度的各种可能构型进行高水平的ａｂｉｎｉｔｉｏ计算，发现Ｂ原子之间存在较强的相互作用，对ＮｉＢ３体系的稳定性有很大贡献。
Ab initio calculations at high level were performed for the series of NiB 3 with doublet state and quartet state.It was found that there is very strong interaction between B atoms,which has a great contribution to stability for NiB 3 system.
出处
《鞍山钢铁学院学报》
1998年第2期1-5,共5页
Journal of Anshan Institute of Iron and Steel Technology
关键词
NiB3
DFT方法
ZPE
单重态
三重态
键级
电荷
ab initio,density function theory,zero point vibrational energy,doublet state,quartet state,vibrational frequency,bond order,charge
