title: Theoretical investigation of the ethylene dimer: interaction energy and dipole moment.
abstract: The interaction potential energy and the interaction-induced dipole moment surfaces of the van der Waals C(2)H(4)-C(2)H(4) 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 C(2)H(4)-C(2)H(4) 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.
authors.affiliation: Department of Optics and Spectroscopy, Tomsk State University, 36, Lenin Avenue, Tomsk 634050, Russia. kalugina@phys.tsu.ru
authors.forename: Yulia N
authors.initials: YN
authors.lastname: Kalugina
authors.forename: Victor N
authors.initials: VN
authors.lastname: Cherepanov
authors.forename: Mikhail A
authors.initials: MA
authors.lastname: Buldakov
authors.forename: Natalia
authors.initials: N
authors.lastname: Zvereva-Loëte
authors.forename: Vincent
authors.initials: V
authors.lastname: Boudon
mesh_terms: D019281:Dimerization; D005030:Ethylenes / Q000737:chemistry*; D008962:Models, Theoretical
chemical_list: D005030:Ethylenes; C036216:ethylene