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/content/aip/journal/jcp/143/16/10.1063/1.4934801
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/content/aip/journal/jcp/143/16/10.1063/1.4934801
2015-10-29
2016-12-09

Abstract

We discuss the recent report of a roaming type mechanism for the decomposition of the Criegee intermediate. We show that the predicted barrier height for this new pathway is too low by ∼30 kcal/mol owing to an inconsistent use of spin-restricted and spin-unrestricted calculations. As a result, this new pathway is not expected to compete significantly with the well-known dioxirane pathways for the decomposition of the Criegee intermediate.

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