| Intermolecular Interaction of HMX： an Application of ONIOM Methodology |
| JUXue-hai BEIFeng-li XIAQi-ying XIAOHe-ming |
| 关键词：分子间交互作用 从头算 HMX二聚物 氢氧键 分散力 ONIOM方法 量子化学 |
| 主要内容：Ab initio calculations at the B3LYP/3-21G^** HF/3-21G>^** and ONIOM(HF/3-21G^** : AM1) levels of the theory in combination with counterpoise procedure for BSSE correction were performed on HMX dimers. There exist two O…H intermolecular contacts and the dispersion forces are dominant in the dimers. The corrected binding energies of the dimer are - 15.10 and - 17.81 kJ/mol at the HF/3-21G^** and ONIOM(HF/3-21G^** : AM1)levels, respectively. The calculation by the B3LYP method gives irrational corrected binding energies though it produces similar intermolecular distances as those produced by the HF or ONIOM method. The geometrical parameters, the contact distances and the binding energies demonstrated, for the first time, the validity of the ONIOM method applied in the calculation of the parameters of intermolecular interactions. |
| 《高等学校化学研究：英文版》 2004,20(5).-602-605 |
| 全文下载请进入http://hightech.stlib.cn/tpi_1/sysasp/include/index.asp |
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