%A GR Jenness
%A O Karalti
%A WA Al-Saidi
%A KD Jordan
%J Journal of Physical Chemistry A
%T Evaluation of theoretical approaches for describing the interaction of water with linear acenes
%X 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. ? 2010 American Chemical Society.
%N 23
%P 5955 - 5964
%V 115
%D 2011
%R 10.1021/jp110374b
%L pittir16172