Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 33, Issue 3, Pages 319-330Publisher
WILEY
DOI: 10.1002/jcc.21981
Keywords
ab initio calculations; potential energy surface; dipole moment surface; ethylene dimer; vibrational frequencies
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Funding
- SpecMo GdR (CNRS) [3152]
- GENCI-[CCRT/CINES/IDRIS] [2010-[i2010086316]]
- Dynasty Foundation
- Pole de Sciences Planetaires of Bourgogne Franche-Comte
- Centre de Calcul de l'Universite de Bourgogne
- SKIF-Cyberia (Tomsk State University)
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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. (C) 2011 Wiley Periodicals, Inc. J Comput Chem, 2012
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