分子与电子几何构型对FLO-SIC中电子密度的影响
Effect of molecular and electronic geometries on the electronic density in FLO-SIC
AI总结：
本文研究非环状分子中分子与电子几何构型对FLO-SIC偶极矩和极化率的影响，以水、甲醛和硝基甲烷为例，确认系统数值参数研究对DFT和SIC结果一致性的必要性，并发现硝基甲烷倾向Linnett双四重态电子构型。
摘要：
最近，Trepte等人[J. Chem. Phys., vol. 155, 2021]指出，在环状平面分子的Fermi-Löwdin轨道（FLO）自相互作用修正（SIC）中分析偶极矩的重要性。本文讨论了非环状分子中分子几何构型和电子几何构型对偶极矩和极化率的影响，给出了水、甲醛和硝基甲烷的计算值。延续Schwalbe等人[J. Chem. Phys. vol. 153, (2020)]的工作，我们再次确认，系统的数值参数研究对于在密度泛函理论（DFT）和SIC中获得一致结果至关重要。与Trepte等人[J. Chem. Phys., vol. 155, 2021]的结论一致，DFT对偶极矩的计算结果与实验吻合良好，而SIC则略微高估偶极矩。研究发现，硝基甲烷在能量上更倾向于Linnett双四重态电子几何构型。
英文摘要：
Recently, Trepte et al. [J. Chem. Phys., vol. 155, 2021] pointed out the importance of analyzing dipole moments in the Fermi-Löwdin orbital (FLO) self-interaction correction (SIC) for cyclic, planar molecules. In this manuscript, the effect of the molecular and electronic geometries on dipole moments and polarizabilities is discussed for non-cyclic molecules. Computed values are presented for water, formaldehyde, and nitromethane. Continuing the work of Schwalbe et al. [J. Chem. Phys. vol. 153, (2020)], we reconfirm that systematic numerical parameter studies are essential to obtain consistent results in density functional theory (DFT) and SIC. In agreement with Trepte et al. [J. Chem. Phys., vol. 155, 2021], DFT agrees well with experiment for dipole moments, while SIC slightly overestimates them. A Linnett double-quartet electronic geometry is found to be energetically preferred for nitromethane.
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