| CFCl3与O3分子间相互作用的二级Mφiler—Plesset微扰理论研究 |
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| 引用本文： | 郑鹏飞,孙涛,王一波.CFCl3与O3分子间相互作用的二级Mφiler—Plesset微扰理论研究[J].贵州科学,2011(4):1-4. |
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| 作者姓名： | 郑鹏飞 孙涛 王一波 |
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| 作者单位： | 贵州省高性能计算化学重点实验室贵州大学化学系; |
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| 基金项目： | 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 |
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| 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，LM...
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| 关 键 词： | CFCl3 O3 分子间相互作用 卤键 能量分解 |
Perturbation Theory Study of Second-order Mφller-Plesset on the Intermolecular Interactions of CFCl3 and O3 Complexes |
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| ZHENG Peng-fei SUN Tao WANG Yi-bo.Perturbation Theory Study of Second-order Mφller-Plesset on the Intermolecular Interactions of CFCl3 and O3 Complexes[J].Guizhou Science,2011(4):1-4. |
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| Authors: | ZHENG Peng-fei SUN Tao WANG Yi-bo |
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| Institution: | ZHENG Peng-fei SUN Tao WANG Yi-bo(Key Laboratory of Guizhou High Performance Computational Chemistry,Department of Chemistry,Guizhou University,Guiyang,Guizhou 550025,China) |
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| Abstract: | Full geometry optimizations were performed on the CFCl3 and O3 complexes at the second-order Mller-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. |
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| Keywords: | fluorotrichloromethane ozone intermolecular interaction halogen bonds energy decomposition |
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