An ab initio configuration interaction study of deprotonation and dehydrogenation pathways of the hydronium cation

Large scale ab initio calculations are presented for the excited-state reactions of deprotonation and dehydrogenation of the hydronium cation. Experimental data are in close agreement with theoretical results. The presented excited-state properties of the hydronium cation are interesting for being a...

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Bibliographic Details
Published in:Chemical physics letters 1996-02, Vol.250 (2), p.187-191
Main Author: Roszak, S.
Format: Article
Language:English
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Summary:Large scale ab initio calculations are presented for the excited-state reactions of deprotonation and dehydrogenation of the hydronium cation. Experimental data are in close agreement with theoretical results. The presented excited-state properties of the hydronium cation are interesting for being a model for many excited-state processes, including proton transfer reactions.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(95)01452-7