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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 3
BKCSDE 15(3)
March 20, 1994 

Determination of the Kinetic Energy Release Originating from the Reverse Critical Energy in Unimolecular ion Dissociation
In Chul Yeh, Tae Geol Lee, Myung Soo Kim*
A method has been developed to estimate the kinetic energy release originating from the reverse critical energy in unimolecular ion dissociation. Contribution from the excess energy was estimated by RRKM theory, the statistical adiabatic model and the modified phase space calculation. This was subtracted from the experimental kinetic energy release distribution (KERD) via deconvolution. The present method has been applied to the KERDs in H2, loss from C6H6+ and HF loss from CH2CF2+. In the present formalism, not only the energy in the reaction coordinate but also the energy in some transitional vibrational degrees of freedom at the transition state is thought to contribute to the experimental kinetic energy release. Details of the methods for treating the transitional modes are found not to be critical to the final outcome. For a reaction with small excess energy and large reverse critical energy. KERD is shown to be mainly governed by the reverse critical energy.
241 - 245
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