Atomic charge densities generated using an iterative stockholder procedure.
Atomic charge densities generated using an iterative stockholder procedure.
复制标题
使用迭代股东程序生成的原子电荷密度。
DOI：
10.1063/1.3243863
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发表时间：
2009
期刊：
影响因子：
--
通讯作者：
R. Wheatley
中科院分区：
文献类型：
--
作者：
Timothy C. Lillestolen;R. Wheatley
本文介绍了一种简单的计算方法，利用迭代法生成原子电子密度。证明了该过程总是收敛的，并导致唯一的原子密度。所得到的原子密度具有直观合理的电荷，并应用该方法分析了水二聚体最小能量构型下的氢键和硼氮烷分子中的电荷转移。
A simple computational technique is introduced for generating atomic electron densities using an iterated stockholder procedure. It is proven that the procedure is always convergent and leads to unique atomic densities. The resulting atomic densities are shown to have chemically intuitive and reasonable charges, and the method is used to analyze the hydrogen bonding in the minimum energy configuration of the water dimer and charge transfer in the borazane molecule.