CFCl_3与O_3分子间相互作用的二级Mφller-Plesset微扰理论研究

Perturbation Theory Study of Second-order Mφller-Plesset on the Intermolecular Interactions of CFCl_3 and O_3 Complexes

通过在二级Mφller-Plesset微扰理论MP2/cc-pVTZ电子相关校正水平,对CFCl3和O3分子间可能存在的复合物进行全自由度能量梯度优化,得到2种稳定的几何结构A和B,用MP2/aug-cc-pVTZ方法计算出其结合能ΔECP分别为-2.39kcal·mol-1和-2.29kcal·mol-1,LMOEDA定域轨道能量分解分析表明其中色散能占主导。

Full geometry optimizafions were performed on the CFCl3 and O3 complexes at the second-order Mφller- Plesset perturbation theory （MP2/cc-pVTZ） level and found that A and B complexes are more stable. The interaction energies are - 2.39 kcal · mol-1 and - 2.29 kcal ·mol^-1 for A and B complexes using the MP2/aug-cc- pVTZ calculation. According to localized molecular orbital energy decomposition analysis （LMOEDA）, these interaction energies are largely dependent on dispersion interactions.