title: Evaluation of theoretical approaches for describing the interaction of water with linear acenes.
abstract: The interaction of a water monomer with a series of linear acenes (benzene, anthracene, pentacene, heptacene, and nonacene) is investigated using a wide range of electronic structure methods, including several "dispersion"-corrected density functional theory (DFT) methods, several variants of the random phase approximation (RPA), DFT-based symmetry-adapted perturbation theory with density fitting (DF-DFT-SAPT), MP2, and coupled-cluster methods. The DF-DFT-SAPT calculations are used to monitor the evolution of the electrostatics, exchange-repulsion, induction, and dispersion contributions to the interaction energies with increasing acene size and also provide the benchmark data against which the other methods are assessed.
authors.affiliation: Department of Chemistry and Center for Molecular and Materials Simulations, University of Pittsburgh, Pittsburgh, Pennsylvania 15260, USA.
authors.forename: Glen R
authors.initials: GR
authors.lastname: Jenness
authors.forename: Ozan
authors.initials: O
authors.lastname: Karalti
authors.forename: W A
authors.initials: WA
authors.lastname: Al-Saidi
authors.forename: Kenneth D
authors.initials: KD
authors.lastname: Jordan