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化学学报
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化学学报 ›› 1994, Vol. 52 ›› Issue (10): 996-1001. 上一篇    下一篇

研究论文

稀土夹心化合物的SCF-Xα-SW研究 Ⅲ.(Cp~2YbCl)~2和(Cp~2ErH)~2

闵新民   

  1. 武汉工业大学新材料研究所
  • 发布日期:1994-10-15

SCF-Xα-SW calculations on lanthanide metallocencs.Ⅲ.(Cp~2YbCl)~2 and (Cp~2ErH)~2

MIN XINMIN   

  • Published:1994-10-15

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被引次数

3

用SCF-Xα-SW 方法非相对论和相对论方案计算了稀土桥键夹心化合物(Cp~2YbCl)~2和(Cp~2ErH)~2能级,轨道等值图形,布居数等的研究表明,(Cp~2YbCl)~2和(Cp~2ErH)~2的共价键比Cp~2Yb和Cp~2YbC~2H~2强而与Cp~3Sm和LnF~3相近. 证实了三价稀土化合物共价键比二价化合物强, 桥键氢原子较小的原子半径和价轨道单位相性质,使氢桥化合物(Cp~2ErH)~2形成比氯桥化合物(Cp~2YbCl)~2更强的共价键,非相对论和相对论计算能级结构,价轨道成分,成键图象等方面的差异, 表明了研究重稀土化合物考虑相对论效应的必要性

关键词: 化学键, 电子结构, 金属茂络合物, 镱络合物, 环戊烯 P, 夹心化合物, 铒络合物, 相对论效应

SCF-Xa-SW calcns. are carried out on lanthanide bridged metallocenes (Cp2YbCl)2 and (Cp2ErH)2; both nonrelativistic and relativistic schemes were tried. The bonds of (Cp2YbCl)2 and (Cp2ErH)2 are more covalent in character than those of Cp2Yb and Cp2YbC2H2 but similar to those of Cp3Sm and LnF3. Three valent Ln compounds are more covalent in character than two valent. The covalent bonding of (Cp2ErH)2 with a H bridge is stronger than that of (Cp2YbCl)2 with a Cl bridge. There are some obvious differences in energy level sequences, valent orbital compns. and bonding pictures between the two schemes, which reveals that the relativistic scheme is necessary to obtain reliable results for heavy lanthanide compounds

Key words: CHEMICAL BONDS, ELECTRONIC STRUCTURE, METALLOCENES, YTTERBIUM COMPLEX, CYCLOPENTENE P, SANDWICH COMPOUNDS, ERBIUM COMPLEX

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