A theoretical approach to the proton transfer between water molecules
(1990) Journal of Molecular Structure: THEOCHEM — Vol. 68, n° 3-4, p. 263-272 (1990)
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- Abstract
- A study was made of the structure and properties of some (H/sub 2 /O)/sub n/ middot H/sup +/ systems with the aim of analysing some possible mechanisms of the proton transfer. Results were obtained ab initio using the 4-31G basis set, completed by the introduction of some correlation at the full MP4 level. Fully optimized structures were obtained after analysis of the potential hypersurface. Particular attention was paid to values of /b n/ of 4, 5 and 6. The authors found some isometric clusters, namely two stable structures for H/sub 9/O/sub 4//sup +/, one corresponding to the hydrated hydronium ion, and the other to a structure presenting a symmetry centred on the exchanged proton. Similar conclusions may be deduced for /b n/=6, the extra water molecules appearing either in the second solvation shell of the hydronium ion, or completing the first shell of the symmetric structure. The transfer of the proton may then be interpreted as a consequence of a chemical equilibrium between such structures.
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Peeters, D., & Leroy, G. (1990). A theoretical approach to the proton transfer between water molecules. Journal of Molecular Structure: THEOCHEM, 68(3-4), 263-272. https://doi.org/10.1016/0166-1280(90)80081-X (Original work published 1990)