Model calculation of the intrinsic barrier for proton transfer in a carbon acid

The intrinsic energy barrier for proton transfer in a model carbon acid-base system, H 3O + + CH 2 =CH 2, is calculated. The role of basis sets, correlation energy, and solvation are discussed. The results are analyzed within the context of the use of the Marcus equation to characterize proton-trans...

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Bibliographic Details
Published in:Chemical physics letters 1983-01, Vol.96 (4), p.458-463
Main Authors: Cao, H.Z., Allavena, M., Tapia, O., Evleth, E.M.
Format: Article
Language:English
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Summary:The intrinsic energy barrier for proton transfer in a model carbon acid-base system, H 3O + + CH 2 =CH 2, is calculated. The role of basis sets, correlation energy, and solvation are discussed. The results are analyzed within the context of the use of the Marcus equation to characterize proton-transfer kinetics.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(83)80731-3