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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A computational study of the potential energy surface of peroxyformic acid dimers
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A computational study of the potential energy surface of peroxyformic acid dimers

机译：过氧甲酸二聚物势能面的计算研究

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摘要

MP2 and M05-2x calculations with aug-cc-pVDZ basis sets were used to analyze intermolecular interactions in peroxyformic acid dimers. A total of 18 and 16 minima were located on the potential energy surface of HOOCHO dimer complexes at M05-2x and MP2 computational levels, respectively. The BSSE corrected interaction energies are in a range between 9 and 34 kJ mol ~1 at the MP2/aug-cc-pVDZ computational level. The atoms-in-molecules (AIM) theory was also applied to explain the nature of the complexes. The interaction energies have been partitioned with the natural energy decomposition analysis (NEDA) showing that the most important attractive term corresponds to the charge transfer.
机译：具有aug-cc-pVDZ基础集的MP2和M05-2x计算用于分析过氧甲酸二聚体中的分子间相互作用。在HOOCHO二聚体复合物的势能面上，分别在M05-2x和MP2计算水平上定位了18个极小值。在MP2 / aug-cc-pVDZ计算水平上，经BSSE校正的相互作用能在9到34 kJ mol〜1之间。分子内原子（AIM）理论也被用来解释络合物的性质。相互作用能已经用自然能分解分析（NEDA）进行了划分，表明最重要的吸引项对应于电荷转移。

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