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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer Berlin Heidelberg

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10.1007/978-0-387-30164-8_704

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1432-2234

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Revisiting roaming trajectories in ketene isomeriz

Authors: Inga S Ulusoy Rigoberto Hernandez
Publish Date: 2014/07/15
Volume: 133, Issue: 9, Pages: 1528-
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Abstract

Roaming dynamics have been observed in a threedimensional model of the ketene isomerization reaction The roaming trajectories sample the region between the outer potential barriers closest to the respective ketene isomers and involve turning points along the reaction coordinate in a polar representation These roaming trajectories avoid the intrinsic reaction coordinate and the intermediates to which it is associated Thus onedimensional transition state theory TST is generally insufficient as has been confirmed through an analysis of the reactive flux along the dividing surface DS A global representation of the DS however leads to accurate TST rate constants The exact and TST microcanonical rates of isomerization have been obtained for the threedimensional model and compare well to experiment The global DS is therefore particularly important for obtaining rates in reactions that exhibit roaming This work thus confirms the findings of our previous twodimensional treatment of ketene isomerization Ulusoy et al in J Phys Chem A 1177553–7560 2013It a pleasure to publish this article in honor of Greg Ezra This work has been partially supported by the Air Force Office of Scientific Research through Grant No FA95501210483 I U acknowledges the Alexander von Humboldt Foundation Germany for support through a Feodor Lynen Fellowship This work used the HPC resources Stampede at the Texas Advanced Computing Center TACC at the University of Texas at Austin through XSEDE allocation under award No TGCTS090079 We are also grateful to Prof J Daniel Gezelter for discussions 36 about the energetics and masses associated with the ketene surface

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