College of Physics, Sichuan University, Chengdu 610064, China.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2019 Dec 5;223:117375. doi: 10.1016/j.saa.2019.117375. Epub 2019 Jul 8.
All-electron DFT study was performed to understand the structures, binding natures and spectra of actinide ions complexes (Np(V), Pu(V) and Pu(VI)) adsorbed on CO surface. The stabilities of the outer-sphere complexes are comparable with the inner-sphere complexes due to the existence of hydrogen bonding. The Pu(VI) ion complex can be more efficiently absorbed on CO relative to other studied complexes, Np(V) and Pu(V). The bonding natures in the studied complexes were revealed with quantum theory of atoms in molecules (QTAIM), independent gradient model (IGM) and noncovalent interaction (NCI) analyses. The hydrogen bonding can be clearly found in the infrared spectra of the outer-sphere complexes, which can help us to distinguish the complex modes of actinide ion complexes with CO.
采用全电子密度泛函理论研究了吸附在 CO 表面的锕系离子（Np(V)、Pu(V) 和 Pu(VI))配合物的结构、键合性质和光谱。由于氢键的存在，外轨配合物的稳定性可与内轨配合物相媲美。与其他研究的配合物 Np(V)和 Pu(V)相比，Pu(VI)离子配合物可以更有效地被 CO 吸收。用分子中的原子量子理论 (QTAIM)、独立梯度模型 (IGM) 和非共价相互作用 (NCI) 分析揭示了研究配合物中的键合性质。在外轨配合物的红外光谱中可以清楚地发现氢键，这有助于我们区分与 CO 形成的锕系离子配合物的络合模式。
