Topic
RRKM theory
About: RRKM theory is a research topic. Over the lifetime, 777 publications have been published within this topic receiving 23044 citations. The topic is also known as: Rice–Ramsperger–Kassel–Marcus theory & Rice–Ramsperger–Kassel–Marcus (RRKM) theory.
Papers published on a yearly basis
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Papers
TL;DR: In this paper, the implementation of RRKM theory for unimolecular dissociations having transition states of any degree of looseness is described for reactions involving dissociation into two fragments.
Abstract: Implementation of RRKM theory for unimolecular dissociations having transition states of any degree of looseness is described for reactions involving dissociation into two fragments. The fragments may be atomic, diatomic, or polyatomic species. Action-angle and internal coordinates for the transitional modes of the reaction, transformations to Cartesian coordinates, and other calculational aspects are described. Results for the NO2-->NO+O reaction are presented, including the dependence of the microcanonical rate constant on the bond fission and bending potentials for model potential energy surfaces. Illustrative calculations for the C2H6-->2CH3 reaction are also given.
222 citations
TL;DR: Using various forms of electronic-structure theory to characterize the important features of the potential energy surface, RRKM theory to calculate microcanonical rate coeffients, and several formulations of the master equation to predict phenomenological rate coefficients, this paper studied a number of reactions that occur on the C3H4 potential.
Abstract: Using various forms of electronic-structure theory to characterize the important features of the potential energy surface, RRKM theory to calculate microcanonical rate coeffients, and several formulations of the master equation to predict phenomenological rate coefficients, we have studied a number of reactions that occur on the C3H4 potential We discuss the results in some detail and compare them with experiment when possible Generally, the agreement with experiment is excellent “Multiple-well effects” are emphasized throughout the discussion We cast our results in the form of modified Arrhenius functions for use in chemical kinetics modeling
220 citations
TL;DR: In this article, the exact rate constants for the reaction of silylene with hydrogen, silane, and disilane have been determined from direct time resolved measurements of Silylene removal at room temperature.
Abstract: Absolute rate constants for the reaction of silylene with hydrogen, silane, and disilane have been determined from direct time resolved measurements of silylene removal at room temperature. Silylene was generated and detected using laser resonance absorption flash kinetic spectroscopy. The rate constants are pressure dependent, consistent with expectations for the insertion reactions typical of silylene. The pressure dependence of the overall rate constants has been determined from 1 to 100 Torr for reaction with hydrogen and silane and from 1 to 10 Torr for reaction with disilane. The results for reaction with hydrogen and silane have been successfully modeled using RRKM theory and high pressure bimolecular rate constants have been extracted. The rate constants determined in this work are significantly (10–104 times) faster than those calculated from literature values for the Arrhenius parameters. These findings require a significant upward revision in the heat of formation of silylene, and may require m...
198 citations
TL;DR: In this paper, the statistical theory for calculating dissociation rate constants is explained and its implementation is outlined with sample computer programs, and an average rate constant can be obtained from metastable peak intensities as a function of the ion extraction voltage in a conventional mass spectrometer.
194 citations
Related Topics (5)
Performance Metrics
| Year | Papers |
|---|---|
| 2025 | 1 |
| 2023 | 4 |
| 2022 | 6 |
| 2021 | 15 |
| 2020 | 8 |
| 2019 | 6 |