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- W2049520104 abstract "The entrance complex, transition state, and exit complex for the title reaction have been investigated using the CCSD(T) method with correlation consistent basis sets up to cc-pVQZ. The stationary point geometries for the reaction are related to but different from those for the water monomer reaction HCl + OH → Cl + H2O. Our most important conclusion is that the hydrogen-bonded water molecule removes the classical barrier entirely. For the endothermic reverse reaction Cl + (H2O)2, the second water molecule lowers the relative energies of the entrance complex, transition state, and exit complex by about 4 kcal/mol. The title reaction is exothermic by 17.7 kcal/mol. The entrance complex HCl⋯OH·(H2O) is bound by 6.9 kcal/mol relative to the separated reactants. The classical barrier height for the reverse reaction is predicted to be 16.5 kcal/mol. The exit complex Cl⋯(H2O)2 is found to lie 6.8 kcal/mol below the separated products. The potential energy surface for the Cl + (H2O)2 reaction is radically different from that for the valence isoelectronic F + (H2O)2 system." @default.
- W2049520104 created "2016-06-24" @default.
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- W2049520104 date "2014-03-28" @default.
- W2049520104 modified "2023-10-06" @default.
- W2049520104 title "The exothermic HCl + OH·(H2O) reaction: Removal of the HCl + OH barrier by a single water molecule" @default.
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- W2049520104 doi "https://doi.org/10.1063/1.4869518" @default.
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