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Solvent dynamics-modified RRKM theory in clusters

โœ Scribed by R.A. Marcus

Book ID
103036645
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
690 KB
Volume
244
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Kramers and RRKM theories are used to formulate a solvent dynamics-modified treatment of unimolecular reaction rates in clusters. The canonical Kramers' description is modified so as to apply to microcanonical systems. An entropic gradient, arising from all coordinates but the reaction coordinate q, and a q-dependent microcanonical vibrational temperature are introduced. A simple expression is obtained relating the rate constant to its RRKM value and permitting comparison with recent experiments. An application is also made to the Kramers' turnover region.

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