Theoretical study on intermolecular interaction of epoxyethane dimer

Ab initio calculations at Hartree-Fock and fourth-order Moller-Plesset (MP4) correlation correction levels with 6-31G* basis set have been performed on the epoxyethane dimer. Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero-point energy. The greatest corrected dimer binding energy is -8.36 kJ/mol at the MP4/6-31G*//HF/6-31G* level. The natural bond orbital analysis has been performed to trace the origin of the weak interactions that stabilize dimer. (C) 2000 John Wiley & Sons, Inc.