Title
Molecular interaction energies and optimal configuration of a cubane dimer Molecular interaction energies and optimal configuration of a cubane dimer
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Chemistry
Source (journal)
International journal of quantum chemistry. - New York, N.Y.
Volume/pages
110(2010) :5 , p. 1063-1069
ISSN
0020-7608
ISI
000274720000011
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
We have studied the dependence of the binding energy of a cubane dimer on the mutual orientation of and the distance between the composing monomers employing the second-order Møller-Plesset perturbation scheme (MP2) with the cc-pVDZ molecular basis set. We have found that the MP2 contribution from the molecular correlations is responsible for the bound state of the cubane dimer, whereas the Hartree-Fock contribution remains anti-bonding at all intermolecular distances. Starting with two molecules in the standard orientation and centers of mass at (0,0,0) and (0,0,d), respectively, the maximal binding energy is found at d = 5.125 Å and one of the monomers rotated by 45° about the z-axis. This configuration implies that the hydrogen atoms belonging to different monomers tend to repel each other. The results are in agreement with experimental data on the optimal packing of cubane molecules in the solid state.
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