摘要
本文用ＤＦＴ方法对Ｎｉ２Ｂ分子双重态和四重态两种多重度进行高水平的ａｂｉｎｉｔｉｏ计算，结果发现Ｂ以ｓｐ，ｓｐ２两种杂化方式同Ｎｉ成键，并且Ｂ带有相反的电荷；
Ab initio calculations at high level were performed for the series of Ni 2B with doublet state and quartet state. It was found that B combines with Ni in term of two different hybrid forms, sp, sp 2, and B with opposite charge; Ni 2B system exists several local minimum points.
出处
《辽宁大学学报（自然科学版）》
CAS
1998年第1期17-21,共5页
Journal of Liaoning University：Natural Sciences Edition
关键词
硼化镍
分子结构
成键
从头算
ab initio, Density Function Theory, Doublet state, Quartet state, Vibrational frequency, Bond order, Charge.
