Assessment of Density Functional Theory in Predicting Interaction Energies Between Water and Polycyclic Aromatic Hydrocarbons: From Water on Benzene to Water on Graphene

Adeayo AjalaFrancesco Paesani


The interaction of water with polycyclic aromatic hydrocarbons, from benzene to graphene, is investigated using various exchange-correlation functionals selected across generalized gradient approximation (GGA), meta-GGA, and hybrid families within the density functional theory (DFT) hierarchy. The accuracy of the different functionals is assessed through comparisons with high-level electronic structure methods, including random phase approximation (RPA), diffusion Monte Carlo (DMC), and coupled-cluster with single, double, and perturbative triple excitations (CCSD(T)). Relatively large variations are found in the interaction energies predicted by different DFT models, with GGA functionals underestimating the interaction strength for configurations with the water oxygen pointing toward the aromatic molecules, and the meta-GGA B97M-rV and hybrid ωB97M-V functionals providing nearly quantitative agreement with CCSD(T) values available for the water-benzene, water-coronene, and water-circumcoronene dimers, which, in turn, are within ∼1 kcal/mol of the corresponding RPA and DMC results. Similar trends among GGA, meta-GGA, and hybrid functionals are observed for the larger polycyclic aromatic hydrocarbon molecules considered in this ...Continue Reading

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