On the Reliability of the Structures of Lead(II) Hydroxo Complexes Obtained by MNDO Method
On the Reliability of the Structures of Lead(II) Hydroxo Complexes Obtained by MNDO Method
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DOI：
10.1135/cccc19991269
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发表时间：
1999
影响因子：
--
通讯作者：
M. Breza;A. Manová
中科院分区：
文献类型：
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作者：
M. Breza;A. Manová
用半经验MNDO方法计算得到的四面体Pb4[(μ3-OH)4]4+团簇的最佳几何构型符合Td对称性。计算的铅-铅(3.70·10-10m)和铅-氧(2.33·10-10m)距离与实验X射线数据符合得很好。额外的H2O加入使协议变得更糟。
Optimum geometry of tetrahedro -Pb 4 [(μ 3 -OH) 4 ] 4+ cluster obtained by the semiempirical MNDO method corresponds to T d symmetry. The calculated Pb-Pb (3.70 · 10 -10 m) and Pb-O (2.33 · 10 -10 m) distances are in reasonable agreement with experimental X-ray data. Additional H 2 O inclusion makes the agreement worse.