| 若干镧系三环戊二烯化合物的EHMO计算 |
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| 引用本文： | 曹阳,曹国宪. 若干镧系三环戊二烯化合物的EHMO计算[J]. 无机化学学报, 1986, 2(2): 72-79 |
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| 作者姓名： | 曹阳 曹国宪 |
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| 作者单位： | 苏州大学化学系(曹阳)，苏州大学化学系(曹国宪) |
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| 摘 要： | 用EHMO方法对LnCp_3(Ln=Pr、Nd、Pm、Sm、Eu、Gd、Tb,Cp=C_5H_5)进行了处理。计算结果表明:LnCp_3系列的能级、分子轨道百分组成等非常相似。总能量与原子序数成线性关系。Ln的4f轨道基本不参与成键。Ln-Cp间的键是以离子性为主的极性键。LnCp_3系列的电荷分布有一定规律。依据上述信息,对LnCp_3的一些化学性质作出了较为合理的解释。
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| 关 键 词： | 镧系三环戊二烯化合物EHMO计算 |
| 收稿时间： | 1985-06-03 |
EHMO CALCULATIONS OF SEVERAL LANTHA-NIDE TRISCYCLOPENTADIENIDES |
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| Cao Yang and Cao Guoxian. EHMO CALCULATIONS OF SEVERAL LANTHA-NIDE TRISCYCLOPENTADIENIDES[J]. Chinese Journal of Inorganic Chemistry, 1986, 2(2): 72-79 |
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| Authors: | Cao Yang and Cao Guoxian |
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| Abstract: | LnCp_3(Ln = Pr,Nd,Pm,Sm,Eu,Gd,Tb, Cp=C_5H_5) are treated by EH-MO method. The results indicate that energy levels, percentage compositions of MO etc. of these lanthanides are very similar. Linear relation between total energies and the atomic numbers of rare elements is found. The 4f orbitals of Ln do not take part in bonding. The bonds of Ln-Cp are polar bondings which have ionic, character in the main. The charge distributions of LnCp3 series have some regular pattern. According to above-mentioned informantions, the reasonable explanations of some chemical characters for LnCp3 are obtained. |
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| Keywords: | lanthanide tricyclopentadienide EHMO calculation |
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