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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab initio calculations on the electronic structure of the divalent lead-water complex
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Ab initio calculations on the electronic structure of the divalent lead-water complex

机译：从头算计算二价铅-水配合物的电子结构

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We studied the electronic structure of the Pb2+-4H(2)O system. Analysis of the complex orbital evidenced no mixing between the 6s lone pair orbital of the lead and the 6p orbital components. Moreover, we found that the HOMO is widely described by the mixture of the 6p components with the 7s valence orbital of the lead. This orbital shows an important elliptical electron charge density around the lead ion and opposite the direction of the short lead-water bonds. From these results, we demonstrated that the hemidirected conformation of the Pb2+-4H(2)O system could be easily explained by the shape of the electron charge density distribution of the HOMO rather than by the stereochemically active character of the 6s(2) lone pair of lead electrons.
机译：我们研究了Pb2 + -4H（2）O系统的电子结构。对复杂轨道的分析表明，铅的6s孤对轨道与6p轨道分量之间没有混合。此外，我们发现，HOMO被6p组分与铅的7s价轨道的混合物所广泛描述。该轨道在铅离子周围显示了重要的椭圆电子电荷密度，并且与短铅-水键的方向相反。从这些结果，我们证明了Pb2 + -4H（2）O系统的半定向构象可以很容易地由HOMO的电子电荷密度分布的形状来解释，而不是由6s（2）孤子的立体化学活性特征来解释。对铅电子。

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