Mechanism and electronic transition in the Cl + O 3 → ClO + O 2 reaction: On the fly dynamics simulations with multi-reference potentials

Jaroslaw Kalinowski*, Markku Räsänen, Robert Benny Gerber

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

A mechanistic study of the reaction Cl+O 3→ClO+O 2 at the high level of multi-reference DET-MRPT2 theory for both the static reaction path and the dynamics is presented. It is found that a spin-flip takes place along the computed dynamical path, a point neglected in previous studies. The time scale of the spin-flip is estimated from the dynamics. The algorithmic improvements that make possible the high-level multi-reference dynamics simulation are briefly discussed.

Original languageEnglish
Pages (from-to)44-48
Number of pages5
JournalChemical Physics Letters
Volume535
DOIs
StatePublished - 11 May 2012

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