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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comparison of Direct and Flow Integration Based Charge Density Population Analyses
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Comparison of Direct and Flow Integration Based Charge Density Population Analyses

机译：基于直接和流积分的电荷密度总体分析的比较

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摘要

Different exhaustive and fuzzy partitions of the molecular electron density (rho) into atomic densities (rho_A) are used to compute the atomic charges (Q_A) of a representative set of molecules. The Q_A's derived from a direct integration of rho_A are compared to those obtained from integrating the deformation density rho_(def) = rho — rho~0 within each atomic domain. Our analysis shows that the latter methods tend to give Q_A's similar to those of the (arbitrary) reference atomic densities rho_A~0 used in the definition of the promolecular density, rho~0 = SIGMA_A rho_A~0. Moreover, we show that the basis set independence of these charges is a sign not of their intrinsic quality, as commonly stated, but of the practical insensitivity on the basis set of the atomic domains that are employed in this type of methods.
机译：分子电子密度（rho）到原子密度（rho_A）的不同穷举和模糊划分被用来计算一组代表性分子的原子电荷（Q_A）。将对rho_A的直接积分得出的Q_A与通过对每个原子域内的变形密度rho_（def）= rho_ rho〜0积分所获得的Q_A进行比较。我们的分析表明，后一种方法趋于使Q_A与在分子密度定义中使用的（任意）参考原子密度rho_A〜0相似，rho〜0 = SIGMA_A rho_A〜0。此外，我们表明，这些电荷的基集独立性不是通常所陈述的其固有质量的标志，而是基于这种方法中使用的原子域的基集的实际不敏感性的标志。

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