NiB_4分子结构特性及成键特性的DFT计算研究  

DFT Study of NiB4 Molecular Structure and Bonding Character

作　　者：方志刚[1,2] 王娟[1,2] 

机构地区：[1]鞍山钢铁学院应用化学系 [2]鞍山钢铁学院分析测试中心

出　　处：《鞍山钢铁学院学报》1999年第2期68-71,共4页Journal of Anshan Institute of Iron and Steel Technology

摘　　要：用ＤＦＴ方法对ＮｉＢ４单重态和三重态两种多重度的各种可能构型进行计算，结果表明Ｂ原子之间存在较强的相互作用。DFT calculations at high level were performed for various kinds of possible configurations of NiB4 molecule with single state and triple state.It was found that there is very strong interaction among B atoms,which has a great contribution to stability for NiB4 molecule.

关 键 词：NiB4 分子结构 键长 电荷 DFT 

分 类 号：O621.1[理学—有机化学] TG139.8[理学—化学]