Issue 19, 2008
From the journal:

Physical Chemistry Chemical Physics

Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory†

Prakash Chandra Jha,*a   Zilvinas Rinkevicius,a   Hans Ågren,a   Prasenjit Sealb  and  Swapan Chakrabarti*b  

* Corresponding authors

a Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, Stockholm, Sweden
E-mail: prakash@theochem.kth.se
Fax: +46 (0)8 5537 8590

b Department of Chemistry, University of Calcutta, 92-A. P. C. Ray Road, Kolkata, India
E-mail: swapanchem@yahoo.co.in
Fax: +91 (0)33 23519755

Abstract

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.

Graphical abstract: Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory

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Article information

DOI
https://doi.org/10.1039/B717983A
Article type
Paper
Submitted
20 Nov 2007
Accepted
29 Jan 2008
First published
26 Feb 2008

Phys. Chem. Chem. Phys., 2008,10, 2715-2721

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Searching of potential energy curves for the benzene dimer using dispersion-corrected density functional theory

P. C. Jha, Z. Rinkevicius, H. Ågren, P. Seal and S. Chakrabarti, Phys. Chem. Chem. Phys., 2008, 10, 2715 DOI: 10.1039/B717983A

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