CFCl3与O3分子间相互作用的二级Mφiler—Plesset微扰理论研究

摘要

通过在二级Mφller-Plesset微扰理论MF2／cc—pVTZ电子相关校正水平，对CFCl3和03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△E^CP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.