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Journal of Structural Chemistry

2015 year, number 5

CALCULATIONS OF THE GEOMETRY AND BINDING ENERGY OF THE VAN DER WAALS COMPLEX OF ETHYLENE WITH OXYGEN C2H4-O2

G. A. Bogdanchikov1,2, A. V. Baklanov1,2
1Voevodsky Institute of Chemical Kinetics and Combustion, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
2Novosibirsk National Research State University, Novosibirsk, Russia
Keywords: квантовая химия, МР2-расчеты, ван-дер-ваальсовы комплексы с молекулярным кислородом, энергия связи, quantum chemistry, МР2 calculations, van der Waals complexes with molecular oxygen, binding energy

Abstract

Quantum chemistry methods are used to analyze in detail the structure of the van der Waals complex of ethylene with oxygen C 2H 4-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(2 d ,2 p ) and aug-cc-pV n Z ( 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 2 v 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-pV n Z ( 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.