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Can an ab initio three-body virial equation describe the mercury gas phase?
Wiebke J, Wormit M, Hellmann R, Pahl E, Schwerdtfeger P. Wiebke J, et al. Among authors: pahl e. J Phys Chem B. 2014 Mar 27;118(12):3392-400. doi: 10.1021/jp412260a. Epub 2014 Mar 19. J Phys Chem B. 2014. PMID: 24547987
The underlying two-body and three-body potentials were fitted to highly accurate Coupled-Cluster interaction energies of Hg2 (Pahl, E.; Figgen, D.; Thierfelder, C.; Peterson, K. A.; Calvo, F.; Schwerdtfeger, P. ...Termwise analysis and comparison to experimental gas …
The underlying two-body and three-body potentials were fitted to highly accurate Coupled-Cluster interaction energies of Hg2 (Pahl, …
Melting of "non-magic" argon clusters and extrapolation to the bulk limit.
Senn F, Wiebke J, Schumann O, Gohr S, Schwerdtfeger P, Pahl E. Senn F, et al. Among authors: pahl e. J Chem Phys. 2014 Jan 28;140(4):044325. doi: 10.1063/1.4862906. J Chem Phys. 2014. PMID: 25669541
Extrapolation to the bulk gives a melting temperature of 85.9 K in good agreement with the previous value of 88.9 K using only Mackay icosahedral clusters for the extrapolation [E. Pahl, F. Calvo, L. Koci, and P. Schwerdtfeger, "Accurate melting temperatures for neo …
Extrapolation to the bulk gives a melting temperature of 85.9 K in good agreement with the previous value of 88.9 K using only Mackay icosah …
174 results