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Author | Nikolaev, A.V.; Verberck, B.; Ionova, G.V. | ||||
Title | Molecular interaction energies and optimal configuration of a cubane dimer | Type | A1 Journal article | ||
Year | 2010 | Publication | International journal of quantum chemistry | Abbreviated Journal | Int J Quantum Chem |
Volume | 110 | Issue | 5 | Pages | 1063-1069 |
Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
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. | ||||
Address | |||||
Corporate Author | Thesis | ||||
Publisher | Place of Publication | New York, N.Y. | Editor | ||
Language | Wos | 000274720000011 | Publication Date | 2009-04-10 | |
Series Editor | Series Title | Abbreviated Series Title | |||
Series Volume | Series Issue | Edition | |||
ISSN | 0020-7608;1097-461X; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
Impact Factor | 2.92 | Times cited | 1 | Open Access | |
Notes | ; ; | Approved | Most recent IF: 2.92; 2010 IF: 1.302 | ||
Call Number | UA @ lucian @ c:irua:81944 | Serial | 2179 | ||
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