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 energy is 17.29 kJ·mol−1 at the MP4SDTQ/6–31G*/HF/6–31G* level. In the optimized structures of nitromethane dimer, the inter‐molecular 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.