Apparent tunneling in chemical reactions

Niels Engholm Henriksen, Flemming Yssing Hansen, G. D. Billing

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

A necessary condition for tunneling in a chemical reaction is that the probability of crossing a barrier is non-zero, when the energy of the reactants is below the potential energy of the barrier. Due to the non-classical nature (i.e, momentum uncertainty) of vibrational states this is, however, not a sufficient condition in order to establish genuine tunneling as a result of quantum dynamics. This proposition is illustrated for a two-dimensional model potential describing dissociative sticking of N-2 on Ru(s). It is suggested that the remarkable heavy atom tunneling, found in this system, is related to the high momentum tail of the initial vibrational state of nitrogen, allowing for amplitude to cross over the barrier. (C) 2000 Elsevier Science B.V. All rights reserved.
Original languageEnglish
JournalChemical Physics Letters
Volume330
Issue number1-2
Pages (from-to)139-145
ISSN0009-2614
DOIs
Publication statusPublished - 2000

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