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

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 of (CH₃NO₂)₂ is the most stable of three optimized geometries, whose corrected binding energyis 17.29 kJ·mol^-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 charge-transfer interaction between CH₃NO₂ subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer.