title: Effects of an electric field on interaction of aromatic systems.
abstract: The effect of uniform external electric field on the interactions between small aromatic compounds and an argon atom is investigated using post-HF (MP2, SCS-MP2, and CCSD(T)) and density functional (PBE0-D3, PBE0-TS, and vdW-DF2) methods. The electric field effect is quantified by the difference of interaction energy calculated in the presence and absence of the electric field. All the post-HF methods describe electric field effects accurately although the interaction energy itself is overestimated by MP2. The electric field effect is explained by classical electrostatic models, where the permanent dipole moment from mutual polarization mainly determines its sign. The size of π-conjugated system does not have significant effect on the electric field dependence. We found out that PBE0-based methods give reasonable interaction energies and electric field response in every case, while vdW-DF2 sometimes shows spurious artifact owing to its sensitivity toward the real space electron density.
authors.affiliation: Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang, 790-784, Korea.|Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), Ulsan, 689-798, Korea.
authors.forename: Il Seung
authors.initials: IS
authors.lastname: Youn
authors.affiliation: Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang, 790-784, Korea.|Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), Ulsan, 689-798, Korea.
authors.forename: Woo Jong
authors.initials: WJ
authors.lastname: Cho
authors.affiliation: Department of Chemistry, Ulsan National Institute of Science and Technology (UNIST), Ulsan, 689-798, Korea.
authors.forename: Kwang S
authors.initials: KS
authors.lastname: Kim
mesh_terms: D001128:Argon / Q000737:chemistry*; D001555:Benzene Derivatives / Q000737:chemistry*; D004560:Electricity; D011789:Quantum Theory; D055672:Static Electricity
chemical_list: D001555:Benzene Derivatives; D001128:Argon
keywords: aromatic systems; density functional theory; electric field; noncovalent interaction; polarizability