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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings
Eirik Hjertenæs1, Thuat T Trinh, Henrik Koch
1Department of Chemistry, NTNU-Norwegian University of Science and Technology, Høgskoleringen 5, 7491-Trondheim, Norway. henrik.koch@ntnu.no.
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.
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