Calculations of the geometry and binding energy of the van der Waals complex of ethylene with oxygen C2H4-O2

Quantum chemistry methods are used to analyze in detail the structure of the van der Waals complex of ethylene with oxygen C2H4-O-2, and binding energies for stable configurations of the complex are calculated. The calculations are carried out by the MP2 method using the 6-311++G(2d,2p) and aug-cc-pVnZ (n = 2, 3, 4) basis sets. It is demonstrated that the most stable structure of the van der Waals complex of ethylene with oxygen is a structure with C (2v) symmetry, where the oxygen and ethylene molecules are located parallel and lie in the same plane. The calculation of the binding energy for this structure using the aug-cc-pVnZ (n = 2, 3, 4) basis sets with the extrapolation of results to the infinite basis set limit (n -> a) gives a value of 206 cm(-1).