A theoretical study on the intermolecular interaction of energetic system-itromethane dimer

• 来源期刊: 中国化学(英文版)
• 年，卷（期）: 2000,（6）
• 所属期刊栏目: Articles
• 页码范围: 815-819
• 页数: 5页
• 语种: 英文

摘要

Three optimized geometries of nitromethane dimer have been obtained at the HF/6-31G* level. Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero point energy. Computed results indicate that the cyclic structure cf (CH3NO2)2 is the most stable of three optimized geometries, whose corrected binding energyis 17.29 kJ·mo1-1 at the MP4SDTQ/6-31G*//HF/6-31G* level. In the optimized structures of nitromethane dimer, the intermolecular hydrogen bond has not been found; and the chargetransfer interaction between CH3NO2 subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer.