BONDED-ATOM FRAGMENTS FOR DESCRIBING MOLECULAR CHARGE-DENSITIES
BONDED-ATOM FRAGMENTS FOR DESCRIBING MOLECULAR CHARGE-DENSITIES
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DOI：
10.1007/bf00549096
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发表时间：
1977-01-01
期刊：
影响因子：
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通讯作者：
HIRSHFELD, FL
中科院分区：
文献类型：
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作者：
HIRSHFELD, FL
为了定量描述分子的电荷分布，把分子分解成明确的原子碎片是很方便的。一个普遍而自然的选择是，在离原子核相应距离处，几个原子在每一点上的电荷密度与它们的自由原子密度成比例。这个处方产生良好的本地化的键合原子分布，其中每一个非常相似的分子密度在其附近。原子变形密度的积分-键合减去自由原子-定义了净原子电荷和多极矩，其简明地总结了分子电荷重组。它们允许计算外部静电势和分子之间或同一分子的部分之间的相互作用能。几个分子的样品结果表明，净原子电荷和力矩的可转移性很高。
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.