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Ab initio calculations on the structure of the benzene dimer

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
125
Identifiers
DOI: 10.1016/0301-0104(88)87072-1

Abstract

Abstract Ab initio SCF calculations have been performed for several structures of the benzene dimer. The interaction energies obtained are corrected for basis set superposition error and dispersion energy. In agreement with previous ab initio calculations the T arrangement of the dimer has been found to be favored over the sandwich structure. However, distortion from the T-shape structure(wagging of one ring up to about 30°) is associated only with a marginal change in energy. Possibly it may even lead to the optimum structure.

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