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- W2043100127 endingPage "431" @default.
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- W2043100127 abstract "Ab initio molecular dynamics simulations are presented for a solution consisting of a single H2SO4 molecule in a periodic box with 63 water molecules. Three trajectories lasting 35–55 ps were calculated at temperatures in the 320–326 K range, for two functionals, and double- and triple-zeta quality basis sets. All three trajectories displayed prompt ionization of the first proton. The HSO4- ion displayed varying extents of ionization in the different trajectories. Proton hopping was observed between the HSO4- oxygen atoms. Moreover, hopping of the solvating water molecules also occurred between the different oxygen atoms of the anions, with bidentate water, hydrogen bonding to two different oxygen atoms, serving as an intermediate." @default.
- W2043100127 created "2016-06-24" @default.
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- W2043100127 date "2008-07-01" @default.
- W2043100127 modified "2023-10-18" @default.
- W2043100127 title "Ab initio simulations of sulfuric acid solutions" @default.
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- W2043100127 doi "https://doi.org/10.1016/j.cplett.2008.06.053" @default.
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