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Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning

Published inHelvetica chimica acta, vol. 84, no. 6, p. 1489-1503
Publication date2001
Abstract

The density-functional approach based on the partition into subsystems was applied to study the benzene dimer. For several structures, the calculated interaction energy and intermolecular distance were compared with the previous theoretical results. A good agreement with high level ab initio correlated methods was found. For instance, the interaction energies obtained in this work and the CCSD(T) method agree within 0.1 - 0.6 kcal/mol depending on the structure of the dimer. The structure with the largest interaction energy is T-shaped, in agreement with CCSD(T) results. The T-shaped structure of benzene dimer was suggested by several experimental measurements. The calculated interaction energy of 2.09 kcal/mol agrees also well with experimental estimates based on the dissociation energy which ranges from 1.6±0.2 to 2.4±0.4 kcal/mol and the estimated zero-point vibration energy of 0.3 - 0.5 kcal/mol.

Citation (ISO format)
TRAN, Fabien, WEBER, Jacques, WESOLOWSKI, Tomasz Adam. Theoretical Study of the Benzene Dimer by the Density-Functional-Theory Formalism Based on Electron-Density Partitioning. In: Helvetica chimica acta, 2001, vol. 84, n° 6, p. 1489–1503. doi: 10.1002/1522-2675(20010613)84:6<1489::AID-HLCA1489>3.0.CO;2-D
ISSN of the journal0018-019X
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