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

✍ Scribed by S. Roszak

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 337 KB
Volume: 250
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01452-7

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✦ Synopsis

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.

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