| Mo和Re(n-1)f轨道在双核四重键卤化物中的作用 |
| |
| 引用本文： | 李明.Mo和Re(n-1)f轨道在双核四重键卤化物中的作用[J].西南师范大学学报(自然科学版),1993(2). |
| |
| 作者姓名： | 李明 |
| |
| 作者单位： | 西南师范大学化学系 重庆630715 |
| |
| 摘 要： | 研究了Mo和Re原子(n—1)f轨道在双核四重键卤化物中的成键作用.结果表明当基集合中考虑金属原子的(n—1)f轨道时,体系总能量及π和δ能级明显降低,金属原子间电子出现的几率有较大增加.对δ→δ~*电子跃迁光谱的近似估算同样表明,在这些过渡金属双核卤化物中,金属(n—1)f轨道对四重键的形成起了重要作用.
|
| 关 键 词： | 金属四重键 (n—1)f轨道 生成键 |
THE ROLE OF (n-1)f ORBITALS OF Mo AND Re ATOMS IN THE DINUCLEAR QUADRUPLE BONDED HALIDES |
| |
| Li Ming.THE ROLE OF (n-1)f ORBITALS OF Mo AND Re ATOMS IN THE DINUCLEAR QUADRUPLE BONDED HALIDES[J].Journal of Southwest China Normal University(Natural Science),1993(2). |
| |
| Authors: | Li Ming |
| |
| Abstract: | The role of the (n- I )f orbitals of Mo and Re atoms in the dinuclear quadruple bonded halides was studied. The results indicated, compared with the results for a basis set having only s, p and d atomic orbitals, that the addition of the (n- 1 )f orbitals to the basis set resulted in a drop in the total energies of these ions and their n-, 6-energy levels and that the probabilities for finding electros between the metal atoms increase greatly. In addition, calculations on the 6-,6, electronic spectra also showed that the (n- 1 )f orbitals played an important role in the bond formation in these transition-metal dinuclear halides quadruply bonded. |
| |
| Keywords: | metal quadruple bond (n- 1 )f orbitals formation bond |
| 本文献已被 CNKI 等数据库收录！ |
|
