Jenness, GR and Karalti, O and Al-Saidi, WA and Jordan, KD
(2011)
Evaluation of theoretical approaches for describing the interaction of water with linear acenes.
Journal of Physical Chemistry A, 115 (23).
5955 - 5964.
ISSN 1089-5639
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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. © 2010 American Chemical Society.
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