论文标题
分子和电子几何形状对Flo-SIC中电子密度的影响
Effect of molecular and electronic geometries on the electronic density in FLO-SIC
论文作者
论文摘要
最近，Trepte等。 [J。化学物理学，第1卷155，2021]指出了在Fermi-Löwdin轨道（FLO）自我相互作用校正（SIC）中分析偶极矩（SIC）中偶极矩的重要性。在此手稿中，讨论了非环状分子的分子和电子几何形状对偶极矩和极化的影响。为水，甲醛和硝基甲烷提供了计算的值。继续Schwalbe等人的工作。 [J。化学物理。卷。 153，（2020）]，我们重新确认系统的数值参数研究对于获得密度功能理论（DFT）和SIC的一致结果至关重要。与Trepte等人一致。 [J。化学物理学，第1卷155，2021]，DFT与偶极矩实验非常吻合，而SIC略微高估了它们。发现Linnett双四分光电子几何形状在硝基甲烷上是能量优选的。
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.
