Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings-Reference-Cited by-同舟云学术

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

Published:2016 Issue:27 Volume:18 Page:17831-17835
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Hjertenæs Eirik¹²³⁴,Trinh Thuat T.¹²³⁴,Koch Henrik¹²³⁴⁵

Affiliation:

1. Department of Chemistry

2. NTNU–Norwegian University of Science and Technology

3. 7491-Trondheim

4. Norway

5. Department of Chemistry and the PULSE Institute

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.

Funder

Seventh Framework Programme

Norges Forskningsråd

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02651F

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