Correlation effects in proton transfer reactions in solution

The effects of correlation energy on proton transfer reactions in solution for [H 2OHOH 2] + and [NH 3HH 2O] + systems have been studied. Solvent effects have been represented by means of a continuum model. The proton transfer energy profiles for fixed proton donor-proton acceptor distances have...

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Bibliographic Details
Published in:Journal of molecular structure. Theochem 1996-11, Vol.371, p.117-121
Main Authors: Tuñón, Iñaki, Tortonda, Francisco R., Pascual-Ahuir, J.L., Silla, Estanislao
Format: Article
Language:English
Subjects:
Continuum model
Correlation energy
MP2 calculation
Proton transfer
Solvent effects
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Summary:The effects of correlation energy on proton transfer reactions in solution for [H 2OHOH 2] + and [NH 3HH 2O] + systems have been studied. Solvent effects have been represented by means of a continuum model. The proton transfer energy profiles for fixed proton donor-proton acceptor distances have been obtained in the gas phase and in solution, both at the HF/6-311G ∗∗ and MP2/6-311G ∗∗//HF levels of theory. Differences between the correlation energies calculated in the gas phase and in solution are negligible, showing that solvent effects can be correctly described for these proton transfer processes at the HF level.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(96)04534-4