Ab initio study on the intermolecular interaction of ethyl nitrate

The geometries and electronic structures of ethyl nitrate and its dimers have been calculated by using the ab initio method at the HF/6-31G* level for the first time. The total energies have been calculated using 6-311G** and 6-311 + + G** basis sets. All the binding energies have been corrected by the basis set superposition error (BSSE) and zero point energy (ZPE). The greatest corrected dimer binding energy at the HF/6-31G* level is 11.46 kJ.mol(-1). Charge transfer between two subsystems is small. Based on the vibrational analysis, the changes of thermodynamic properties from mono to dimer have been calculated using the statistical thermodynamic method.