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Article Dans Une Revue Journal of Computational Chemistry Année : 2012

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

Résumé

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.

Dates et versions

hal-00760307 , version 1 (03-12-2012)

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Citer

Yulia N. Kalugina, Victor N. Cherepanov, Mikhail A. Buldakov, Natalia Zvereva-Loete, Vincent Boudon. Theoretical investigation of the ethylene dimer: Interaction energy and dipole moment. Journal of Computational Chemistry, 2012, 33, pp.319--330. ⟨10.1002/jcc.21981⟩. ⟨hal-00760307⟩
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