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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。
Based on the correlative level of the electron correlation of MP2 / cc-pVTZ in the second-order Mφller-Plesset perturbation theory, two kinds of stable geometrical structures A and B were obtained by the full-degree-of-freedom energy gradient optimization of possible complexes between CFCl3 and O3. The binding energies ΔECP calculated by MP2 / aug-cc-pVTZ method were -2.39 kcal · mol-1 and -2.29 kcal · mol-1, respectively. The LMOEDA orbital energy decomposition analysis showed that the dispersion energy predominates.