The reactive flux method applied to complex isomerization reactions: Using the unstable normal mode as a reaction coordinate

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Abstract

A basic problem when calculating reaction rates using the reactive flux method is the introduction of a reaction coordinate. In this paper we show that it is advantageous to define a reaction coordinate by means of the unstable normal mode of the saddle point of the potential energy surface. This particular choice is made since it yields a high transmission function. Moreover, the reaction coordinate is calculated via a rapidly converging algorithm, and its derivative, which is needed in constrained runs, is calculated analytically. Calculations on the transmission coefficient of the isomerization of n-butane are in good agreement with results published by others. Runs with an isomerizing calix[4]arene in vacuo produce a very high transmission coefficient, as is the purpose of the reaction coordinate. The same molecule is also studied in chloroform.
Original languageUndefined
Pages (from-to)5494-5508
Number of pages15
JournalJournal of chemical physics
Volume106
Issue number13
DOIs
Publication statusPublished - 1997

Keywords

  • IR-59946
  • METIS-106306

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