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Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
KTH, School of Biotechnology (BIO), Theoretical Chemistry.ORCID iD: 0000-0002-1763-9383
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2008 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 10, no 19, 2715-2721 p.Article in journal (Refereed) Published
Abstract [en]

The present work aims to establish the utility of dispersion-corrected density functional theory for potential energy curves of the benzene dimer, a problem that has received significant attention for a long time. The interaction energies of parallel-stacked, T-shaped and parallel-displaced benzene dimer configurations have been evaluated using both dispersion- and normal gradient-corrected Perdew-Burke-Ernzerhof functionals along with Dunning's augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis functions and compared with explicit correlation methods. The potential energy curves for the parallel-stacked and parallel-displaced benzene dimers are in excellent agreement with highly accurate coupled cluster (CCSD( T)) results, while for the T-shaped benzene dimer the dispersion- corrected results show a distinct deviation, being closer in that case to the MP2 level of results. The overestimation of interaction energy in the T-shaped dimer may be attributed to the presence of a permanent dipole moment in this configuration and indicates a structural dependence of the dispersion- corrected density functional method.

Place, publisher, year, edition, pages
2008. Vol. 10, no 19, 2715-2721 p.
Keyword [en]
pi-pi-interactions, der-waals interactions, aromatic interactions, stacking interactions, systems, surface, complexes, accuracy, model, thermochemistry
URN: urn:nbn:se:kth:diva-17525DOI: 10.1039/b717983aISI: 000255739200014ScopusID: 2-s2.0-43449096905OAI: diva2:335569
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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Rinkevicius, ZilvinasÅgren, Hans
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