Reaction path sampling of the reaction between iron(II) and hydrogen peroxide in aqueous solution

B. Ensing, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

Previously, we have studied the coordination and dissociation of hydrogen peroxide with iron(II) in aqueous solution by Car-Parrinello molecular dynamics at room temperature. We presented a few illustrative reaction events, in which the ferryl ion ([Fe(IV)O]
Original languageEnglish
Pages (from-to)7902-7910
JournalJournal of Physical Chemistry A
Volume106
Issue number34
DOIs
Publication statusPublished - 2002

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