Welcome to the new version of CaltechAUTHORS. Login is currently restricted to library staff. If you notice any issues, please email coda@library.caltech.edu
Published September 15, 1987 | public
Journal Article Open

High pressure rate constants for unimolecular dissociation/free radical recombination: Determination of the quantum correction via quantum Monte Carlo path integration

Abstract

The determination of a quantum correction factor for the transitional modes of a unimolecular dissociation/free radical recombination reaction having a transition state of varying looseness is described. The quantum correction factor for the high pressure canonical rate constant is calculated via Monte Carlo path integral evaluation of partition function ratios, and is applied to the recombination reaction 2CH3-->C2H6.

Additional Information

Copyright © 1987 American Institute of Physics. Received 20 March 1987; accepted 2 June 1987. It is a pleasure to acknowledge support of this research by the National Science Foundation. S.J.K. gratefully acknowledges the support of a Natural Sciences and Engineering Research Council of Canada Postgraduate Scholarship, 1984-1987. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 7565.

Files

KLIjcp87.pdf
Files (920.8 kB)
Name Size Download all
md5:71e8ddda63675a9c258a665301855bb2
920.8 kB Preview Download

Additional details

Created:
August 22, 2023
Modified:
October 16, 2023