CLASSICAL RATE OF UNIMOLECULAR ISOMERIZATION OF CYCLOBUTANONE

Meishan Zhao ()
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Meishan Zhao: The James Franck Institute, The University of Chicago, Chicago, Illinois 60637, USA

International Journal of Modern Physics C (IJMPC), 1996, vol. 07, issue 05, 675-693

Abstract: This paper presents calculations of the rate constant for the unimolecular isomerization of cyclobutanone using the theory of Gray and Rice as extended by Zhao and Rice. Such calculations are also carried out from classical trajectory and from local Lyapunov function analysis. The results of the calculations as a function of energy are compared, and the agreement is found to be uniformly good. The present approach is considered as a computationally feasible alternative to Davis' turnstile approach to the calculations of intramolecular energy transfer.

Keywords: Unimolecular Reaction Rate; Cyclobutanone; Separatrix; Intramolecular Energy Transfer; Lyapunov Function (search for similar items in EconPapers)
Date: 1996
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DOI: 10.1142/S0129183196000569

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