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- W3158610257 abstract "[1] We present results from ab initio calculations for the structures and energetic properties of neutral clusters containing water, carbon dioxide, and nitrous oxide using the complete basis set CBS-Q multilevel procedure. Gas phase hydration energies ΔG0, enthalpies ΔH0, and entropies ΔS0 for the stepwise attachment of water onto clusters according to X·(H2O)n + H2O ↔ X·(H2O)n+1 (X = CO2, N2O, and H2O) are reported for n ≤ 4. In particular, our results demonstrate that values for the incremental hydration enthalpies and entropies of all three gases CO2, N2O, and H2O asymptotically approach values characteristic of bulk water (i.e., −44.0 kJ mol−1 for the enthalpy and −118.8 J K−1 mol−1 for the entropy of condensation) following attachment of around three to four water molecules. Our ab initio calculations indicate that water attachment onto CO2, N2O, and H2O is a thermodynamically favorable process, such that hydrated CO2·(H2O)n, N2O·(H2O)n, and H2O·(H2O)n clusters would form a significant atmospheric repository of these species." @default.
- W3158610257 created "2021-05-10" @default.
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- W3158610257 date "2007-12-01" @default.
- W3158610257 modified "2023-09-26" @default.
- W3158610257 title "Ab Initio Investigation of the Structure, Stability and Atmospheric Distribution of Molecular Clusters Containing H2O, CO2 and N2O." @default.
- W3158610257 hasPublicationYear "2007" @default.
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