Seif Abdolvahab, Massahi Shokofeh
Department of Chemistry, University of Kurdistan, Sanandaj, Iran,
J Mol Model. 2014 Nov;20(11):2488. doi: 10.1007/s00894-014-2488-x. Epub 2014 Oct 22.
In this work ab initio calculations at MP2 level in conjugation with aug-cc-pVXZ (X=D and T) basis set were performed in order to examine complexes formed between SO4 and each of linear molecules of CO2, CS2, and SCO. The results have been discussed on real minima located on singlet potential energy surface (PES). Single-point energy calculations at the MP2/aug-cc-pVTZ level uphold results obtained at the MP2/aug-cc-pVDZ level. The atom in molecules theory (AIM) was utilized to analyze the nature of intermolecular interactions. Also, natural bond orbital (NBO) analysis has been used in order to get charge transfer quota in complexes. The results show that the atmospheric role of SO4-CS2 system is more important than those followed by SO4-SCO and SO4-CO2, respectively.
在这项工作中，为了研究SO₄与CO₂、CS₂和SCO的每个线性分子之间形成的配合物，我们进行了MP2水平的从头算计算，并结合aug-cc-pVXZ（X = D和T）基组。结果已在单重态势能面（PES）上的真实极小值处进行了讨论。MP2/aug-cc-pVTZ水平的单点能量计算支持了在MP2/aug-cc-pVDZ水平获得的结果。分子中的原子理论（AIM）被用于分析分子间相互作用的本质。此外，还使用了自然键轨道（NBO）分析来获取配合物中的电荷转移配额。结果表明，SO₄-CS₂体系在大气中的作用比SO₄-SCO和SO₄-CO₂体系分别更为重要。
