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

Authors

  • Yulia N. Kalugina,

    Corresponding author
    1. Department of Optics and Spectroscopy, Tomsk State University, 36, Lenin Avenue, Tomsk 634050, Russia
    • Department of Optics and Spectroscopy, Tomsk State University, 36, Lenin Avenue, Tomsk 634050, Russia
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  • Victor N. Cherepanov,

    1. Department of Optics and Spectroscopy, Tomsk State University, 36, Lenin Avenue, Tomsk 634050, Russia
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  • Mikhail A. Buldakov,

    1. Institute of Monitoring of Climatic and Ecological Systems SB RAS, 10/3, Akademicheskii Avenu, Tomsk 634055, Russia
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  • Natalia Zvereva-Loëte,

    Corresponding author
    1. Laboratoire Interdisciplinaire Carnot de Bourgogne, CNRS UMR 5027, 9, Avenue Alain Savary, B.P. 47 870, Dijon Cedex F-21078, France
    • Laboratoire Interdisciplinaire Carnot de Bourgogne, CNRS UMR 5027, 9, Avenue Alain Savary, B.P. 47 870, Dijon Cedex F-21078, France
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  • Vincent Boudon

    1. Laboratoire Interdisciplinaire Carnot de Bourgogne, CNRS UMR 5027, 9, Avenue Alain Savary, B.P. 47 870, Dijon Cedex F-21078, France
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Abstract

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

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