Theoretical investigation of the ethylene dimer: Interaction energy and dipole moment

The interaction potential energy and the interaction‐induced dipole moment surfaces of the van der Waals C2H4‐C2H4 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules. The calculations have been carried out using high‐level ab initio theory with the aug‐cc‐pVTZ basis set and within the framework of the analytical description of long‐range interactions between ethylene molecules. Binding energy for the most stable configuration of the C2H4‐C2H4 complex was calculated at the CCSD(T)/CBS level of theory. The harmonic fundamental vibrational frequencies for this complex were calculated at the MP2 level of theory. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2012