Theoretical study of the validity of the polanyi rules for the late-barrier Cl + CHD3 reaction

Zhaojun Zhang, Yong Zhou, Dong H. Zhang, G. Czakó, Joel M. Bowman

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77 Citations (Scopus)

Abstract

The Polanyi rules, which state that vibrational energy is more efficient in promoting a late-barrier reaction than translational energy, were questioned recently by an experimental unexpected finding that the CH stretch excitation is no more effective in promoting the late-barrier Cl + CHD3 reaction than the translational energy. However, the present quantum dynamics study on the best-available potential energy surface for the title reaction reveals that the CH stretch excitation does promote the reaction significantly, except at low collision energies. Further studies should be carried out to solve the disagreements between theory and experiment on the reaction.

Original languageEnglish
Pages (from-to)3416-3419
Number of pages4
JournalJournal of Physical Chemistry Letters
Volume3
Issue number23
DOIs
Publication statusPublished - Dec 6 2012

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Potential energy surfaces
Experiments
methylidyne
energy
vibrational states
excitation
potential energy
collisions

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Theoretical study of the validity of the polanyi rules for the late-barrier Cl + CHD3 reaction. / Zhang, Zhaojun; Zhou, Yong; Zhang, Dong H.; Czakó, G.; Bowman, Joel M.

In: Journal of Physical Chemistry Letters, Vol. 3, No. 23, 06.12.2012, p. 3416-3419.

Research output: Contribution to journalArticle

Zhang, Zhaojun ; Zhou, Yong ; Zhang, Dong H. ; Czakó, G. ; Bowman, Joel M. / Theoretical study of the validity of the polanyi rules for the late-barrier Cl + CHD3 reaction. In: Journal of Physical Chemistry Letters. 2012 ; Vol. 3, No. 23. pp. 3416-3419.
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