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Evaluation of theoretical approaches for describing the interaction of water with linear acenes

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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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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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Jenness, GR
Karalti, O
Al-Saidi, WA
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 16 June 2011
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 115
Number: 23
Page Range: 5955 - 5964
DOI or Unique Handle: 10.1021/jp110374b
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
PubMed ID: 21410273
Date Deposited: 12 Nov 2012 15:04
Last Modified: 31 Jul 2020 14:55


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