Dynamics of ethyl radical decomposition. II. Applicability of classical mechanics to large‐molecule unimolecular reaction dynamics

William L. Hase, Daniel G. Buckowski

Research output: Contribution to journalArticlepeer-review

90 Scopus citations

Abstract

The classical trajectory method is used to investigate the unimolecular dynamics of ethyl radical dissociation. It is found that chaotic trajectories need not be backward integrable to yield accurate lifetime, and product energy and angular momenta distributions. This allows the use of large numerical integration step sizes in trajectory calculations. The product energy and angular momenta distributions are independent of the ethyl radical lifetime, and are obtained after only 50 dissociation events. Differences between classical and quantal unimolecular dynamics are discussed, and a prognosis for future trajectory studies of large‐molecule unimolecular decompositions is given.

Original languageEnglish
Pages (from-to)335-343
Number of pages9
JournalJournal of Computational Chemistry
Volume3
Issue number3
DOIs
StatePublished - 1982

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