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Unimolecular reaction rate theory for transition states of partial looseness. II. Implementation and analysis with applications to NO2 and C2H6 dissociations
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.
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Citations
Cited by
Current Status of Transition-State Theory
Truhlar, D. G., Garrett, B. C., & Klippenstein, S. J. (1996) · The Journal of Physical Chemistry · doi:10.1021/jp953748q · Cited by 2,279
Klippenstein, S. J. (1992) · The Journal of Chemical Physics · doi:10.1063/1.462472 · Cited by 323
Metadata
- Authors
- Wardlaw, D. M., & Marcus, R. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1985-10-01
- Volume
- 83
- Issue
- 7
- Pages
- 3462-3480
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2082535447
- Cited by
- 223
- References
- 0
- FWCI
- 8.98
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Unimolecular reaction rate theory for transition states of partial looseness. II. Implementation and analysis with applications to NO2 and C2H6 dissociations. https://app.cochat.ai/papers/10.1063/1.449151
- The paper
- Wardlaw, D. M., & Marcus, R. A. (1985). Unimolecular reaction rate theory for transition states of partial looseness. II. Implementation and analysis with applications to NO2 and C2H6 dissociations. The Journal of Chemical Physics. https://doi.org/10.1063/1.449151
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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