Chemically accurate energy barriers of small gas molecules moving through hexagonal water rings.
作者： Eirik Hjertenæs , Thuat T. Trinh , Henrik Koch
DOI: 10.1039/C6CP02651F
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摘要: 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 surface obtained allowing the ring to expand while gas molecule diffuses through. State-of-the-art XC-functionals evaluated against CCSD(T) surface.
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Jürg Hutter, Marcella Iannuzzi, Florian Schiffmann, Joost VandeVondele, cp2k: atomistic simulations of condensed matter systems Wiley Interdisciplinary Reviews: Computational Molecular Science. ,vol. 4, pp. 15- 25 ,(2014) , 10.1002/WCMS.1159
Thuat T. Trinh, Magnus H. Waage, Titus S. van Erp, Signe Kjelstrup, Low barriers for hydrogen diffusion in sII clathrate Physical Chemistry Chemical Physics. ,vol. 17, pp. 13808- 13812 ,(2015) , 10.1039/C5CP01713K
Zahra Homayoon, Riccardo Conte, Chen Qu, Joel M. Bowman, Full-dimensional, high-level ab initio potential energy surfaces for H2(H2O) and H2(H2O)2 with application to hydrogen clathrate hydrates. Journal of Chemical Physics. ,vol. 143, pp. 084302- 084302 ,(2015) , 10.1063/1.4929338
Kerstin Kretschmer, Arne Biastoch, Lars Rüpke, Ewa Burwicz, Modeling the fate of methane hydrates under global warming Global Biogeochemical Cycles. ,vol. 29, pp. 610- 625 ,(2015) , 10.1002/2014GB005011
Eirik Hjertenæs, Stefan Andersson, Henrik Koch, Assessment of density functionals for van der Waals complexes of sodium and benzene Molecular Physics. ,vol. 111, pp. 1211- 1218 ,(2013) , 10.1080/00268976.2013.794982
Michael E. Harding, Thorsten Metzroth, Jürgen Gauss, Alexander A. Auer, Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives Journal of Chemical Theory and Computation. ,vol. 4, pp. 64- 74 ,(2008) , 10.1021/CT700152C
Gordon J. MacDonald, Role of methane clathrates in past and future climates Climatic Change. ,vol. 16, pp. 247- 281 ,(1990) , 10.1007/BF00144504
Matthew R. Walsh, Steve H. Hancock, Scott J. Wilson, Shirish L. Patil, George J. Moridis, Ray Boswell, Timothy S. Collett, Carolyn A. Koh, E. Dendy Sloan, Preliminary report on the commercial viability of gas production from natural gas hydrates Energy Economics. ,vol. 31, pp. 815- 823 ,(2009) , 10.1016/J.ENECO.2009.03.006
Evangelos Miliordos, Edoardo Aprà, Sotiris S. Xantheas, Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer Journal of Physical Chemistry A. ,vol. 118, pp. 7568- 7578 ,(2014) , 10.1021/JP5024235
C. Hartwigsen, S. Goedecker, J. Hutter, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn Physical Review B. ,vol. 58, pp. 3641- 3662 ,(1998) , 10.1103/PHYSREVB.58.3641