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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Negative electron affinities from DFT: Influence of asymptotic exchange-correlation potential and effective homogeneity under density scaling
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Negative electron affinities from DFT: Influence of asymptotic exchange-correlation potential and effective homogeneity under density scaling

机译：DFT的负电子亲和力：密度缩放下渐近交换相关势和有效同质性的影响

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摘要

The influence of the asymptotic exchange-correlation potential and density-scaling homogeneity on negative electron affinities determined using the approach of Tozer and De Proft [J. Phys. Chem. A2005, 109, 8923] is investigated. Application of an asymptotic correction to the potential improves the accuracy for several of the systems with the most negative affinities, reflecting their diffuse lowest unoccupied orbitals. For systems with modest affinities, it reduces the accuracy marginally. Enforcing a near-exact effective homogeneity through a simple shift in the potential leads to improved correlation with experimental values but significantly overestimated affinities. Optimal effective homogeneities are therefore determined, and a simple scheme is proposed for enforcing an average optimal value. Application of the scheme to a series of organic molecules maintains the excellent correlation with the experimental values while significantly reducing the absolute errors.
机译：渐近交换相关电势和密度标度均匀性对使用Tozer和De Proft方法确定的负电子亲和力的影响[J．物理化学A2005，109，8923]。对电位进行渐近校正可提高几个具有最大负亲和力的系统的准确度，这反映了它们分散的最低空位轨道。对于亲和度适中的系统，它会稍微降低精度。通过简单地移动电位来实现接近精确的有效同质性会改善与实验值的相关性，但亲和力会大大高估。因此确定了最佳有效同质性，并提出了一个简单的方案来强制平均最优值。该方案在一系列有机分子上的应用保持了与实验值的良好相关性，同时显着降低了绝对误差。

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