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/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.
Bludský
Ota
O
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic and Center for Biomolecules and Complex Molecular Systems, Prague, Czech Republic.
Rubes
Miroslav
M
Soldán
Pavel
P
Nachtigall
Petr
P
D001554:Benzene / Q000737:chemistry*; D003198:Computer Simulation; D019281:Dimerization; D008956:Models, Chemical; D008958:Models, Molecular; D011789:Quantum Theory; D013816:Thermodynamics
D001554:Benzene