Ab initio molecular dynamics - Prace Training Portal
Ab initio molecular dynamics - Prace Training Portal
Ab initio molecular dynamics - Prace Training Portal
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Aluminum oxide chemistry in aqueous solution• reaction barriers• very large ligand effect:Al 1 ClOHw, Al 2 Clw 2• small barriers Cl’s willdissociate14 ± 3 kJ mol -1 40 ± 5 kJ mol -150J. Saukkoriipi and K. Laasonen,J. Phys. Chem. A, 112, 10873 (2008),G (kJ/mol)4030201002,2 2,4 2,6 2,8 3,0 3,2Distance (Å)