摘要
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.
出处
《贵州科学》
2011年第4期1-4,共4页
Guizhou Science
基金
国家自然科学基金项目(20463002)
贵州省科研条件特助经费项目(TZJF200719)资助
关键词
CFCl3
O3
分子间相互作用
卤键
能量分解
fluorotrichloromethane, ozone, intermolecular interaction, halogen bonds, energy decomposition