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.
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.
出处
《西南师范大学学报（自然科学版）》
CAS
CSCD
1993年第2期148-153,共6页
Journal of Southwest China Normal University(Natural Science Edition)
关键词
金属四重键
钼
铼
原子轨道
metal quadruple bond
(n- 1 )f orbitals
formation bond
