| DFT方法对NiB_3结构特性的ab initio计算研究 |
| |
| 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。
|
| 关 键 词： | abinitio，DFT，ZPE，单重态，三重态，振动频率，键级，电荷 |
Ab Initio Study of NiB 3 Structural Character with DFT Method |
| |
| Fang Zhigang Wang Juan. Ab Initio Study of NiB 3 Structural Character with DFT Method[J]. Journal of Anshan University of Science and Technology, 1998, 0(2) |
| |
| Authors: | Fang Zhigang Wang Juan |
| |
| Affiliation: | Fang Zhigang Wang Juan (Dept. of Applied Chemistry) (Center for Testing and Analysis) |
| |
| Abstract: | 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. |
| |
| Keywords: | ab initio density function theory zero point vibrational energy doublet state quartet state vibrational frequency bond order charge |
| 本文献已被 CNKI 等数据库收录！ |
