title: Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings.
abstract: We present chemically accurate potential energy curves of CH4, CO2 and H2 moving through hexagonal water rings, calculated by CCSD(T)/aug-cc-pVTZ with counterpoise correction. The barriers are extracted from a potential energy surface obtained by allowing the water ring to expand while the gas molecule diffuses through. State-of-the-art XC-functionals are evaluated against the CCSD(T) potential energy surface.
authors.affiliation: Department of Chemistry, NTNU-Norwegian University of Science and Technology, Høgskoleringen 5, 7491-Trondheim, Norway. henrik.koch@ntnu.no.
authors.forename: Eirik
authors.initials: E
authors.lastname: Hjertenæs
authors.forename: Thuat T
authors.initials: TT
authors.lastname: Trinh
authors.forename: Henrik
authors.initials: H
authors.lastname: Koch