The quantum normal form approach to reactive scattering: The cumulative reaction probability for collinear exchange reactions

AO Goussev, RCV Schubert, H Waalkens, S Wiggins

Research output: Contribution to journalArticle (Academic Journal)peer-review

7 Citations (Scopus)

Abstract

The quantum normal form approach to quantum transition state theory is used to compute the cumulative reaction probability for collinear exchange reactions. It is shown that for heavy-atom systems such as the nitrogen-exchange reaction, the quantum normal form approach gives excellent results and has major computational benefits over full reactive scattering approaches. For light atom systems such as the hydrogen-exchange reaction however, the quantum normal approach is shown to give only poor results. This failure is attributed to the importance of tunneling trajectories in light atom reactions that are not captured by the quantum normal form as indicated by the only very slow convergence of the quantum normal form for such systems.
Translated title of the contributionThe quantum normal form approach to reactive scattering: The cumulative reaction probability for collinear exchange reactions
Original languageEnglish
Article number144103
Number of pages8
JournalJournal of Chemical Physics
Volume131
Issue number14
DOIs
Publication statusPublished - Oct 2009

Bibliographical note

Publisher: American Institute of Physics

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