Theoretical investigation of the ethylene dimer: interaction energy and dipole moment.
J Comput Chem
; 33(3): 319-30, 2012 Jan 30.
Article
em En
| MEDLINE
| ID: mdl-22102329
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.
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2012
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Article