Gray Benjamin R, Wright Timothy G, Wood Erin L, Viehland Larry A
School of Chemistry, University of Nottingham, University Park, UK NG7 2RD.
Phys Chem Chem Phys. 2006 Nov 7;8(41):4752-7. doi: 10.1039/b610476b. Epub 2006 Sep 25.
High-quality ab initio potential energy curves are presented for the F(-)-Rg series (Rg = He-Rn). Calculations are performed at the CCSD(T) level of theory, employing d-aug-cc-pV5Z quality basis sets, with "small core" relativistic effective core potentials being used for Kr-Rn. The quality of the curves is judged by agreement with recent high-level calculations in the case of F(-)-He and F(-)-Ne and by excellent agreement with mobility data for the systems F(-)-Rg (Rg = He-Xe). Except for these recent high-level calculations on the two lightest systems, we are able to deduce that all other previous potentials for the whole set of these systems are inadequate. We also present spectroscopic information for the titular species, derived from our potential energy curves.
给出了F⁻-Rg系列(Rg = He - Rn)的高质量从头算势能曲线。计算在CCSD(T)理论水平上进行,采用d-aug-cc-pV5Z质量基组,对于Kr - Rn使用“小核”相对论有效核势。对于F⁻-He和F⁻-Ne的情况,通过与近期高水平计算结果的一致性来判断曲线的质量,对于F⁻-Rg(Rg = He - Xe)系统,通过与迁移率数据的出色一致性来判断。除了最近对这两个最轻系统的高水平计算外,我们能够推断出之前针对所有这些系统的其他势能都是不充分的。我们还给出了从我们的势能曲线推导得到的标题物种的光谱信息。