Intrinsic reaction coordinate calculations for reaction paths possessing branching points

E. Bosch, Miquel Moreno, José M. Lluch, Juan Bertrán

Research output: Contribution to journalArticleResearchpeer-review

27 Citations (Scopus)

Abstract

A 3-21+G energy surface corresponding to the proton transfer reaction in the hydroperoxyl anion solvated by one water molecule presents interesting topological features. In particular the intrinsic reaction coordinate that begins at the transition state does not lead to a minimum but to a saddle point of second order passing through two branching points. A new strategy to obtain the true reaction path in these cases is proposed. © 1989.
Original languageEnglish
Pages (from-to)543-548
JournalChemical Physics Letters
Volume160
Issue number5-6
DOIs
Publication statusPublished - 25 Aug 1989

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