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

Abstract

Quantum chemistry methods are used to analyze in detail the structure of the van der Waals complex of ethylene with oxygen C2H4–O2, 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 C2v 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→∞) gives a value of 206 cm–1.