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Issue 27, 2016
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Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

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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.

Graphical abstract: Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

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Publication details

The article was received on 20 Apr 2016, accepted on 20 Jun 2016 and first published on 20 Jun 2016


Article type: Communication
DOI: 10.1039/C6CP02651F
Citation: Phys. Chem. Chem. Phys., 2016,18, 17831-17835
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    Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings

    E. Hjertenæs, T. T. Trinh and H. Koch, Phys. Chem. Chem. Phys., 2016, 18, 17831
    DOI: 10.1039/C6CP02651F

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