Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme

A novel method, designated as the density functional theory/coupled-cluster with single and double and perturbative triple excitation [DFT/CCSD(T)] correction scheme, was developed for precise calculations of weakly interacting sp(2) hydrocarbon molecules and applied to the benzene dimer. The DFT/CC...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 128; no. 11; p. 114102
Main Authors Bludský, Ota, Rubes, Miroslav, Soldán, Pavel, Nachtigall, Petr
Format Journal Article
LanguageEnglish
Published United States 21.03.2008
Subjects
Benzene - chemistry
Computer Simulation
Dimerization
Models, Chemical
Models, Molecular
Quantum Theory
Thermodynamics
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Summary:A novel method, designated as the density functional theory/coupled-cluster with single and double and perturbative triple excitation [DFT/CCSD(T)] correction scheme, was developed for precise calculations of weakly interacting sp(2) hydrocarbon molecules and applied to the benzene dimer. The DFT/CCSD(T) interaction energies are in excellent agreement with the estimated CCSD(T)/complete basis set interaction energies. The tilted T-shaped structure having C(s) symmetry was determined to be a global minimum on the benzene-dimer potential energy surface (PES), approximately 0.1 kcal/mol more stable than the parallel-displaced structure. A fully optimized set of ten stationary points on the benzene-dimer PES is proposed for the evaluation of the reliability of methods for the description of weakly interacting systems.
ISSN:0021-9606
DOI:10.1063/1.2890968