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From the Multiple-Well Master Equation to Phenomenological Rate Coefficients: Reactions on a C3H4 Potential Energy Surface
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 C 3 H 4 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.
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Citations
Cited by
MESMER: An Open-Source Master Equation Solver for Multi-Energy Well Reactions
Glowacki, D. R., Liang, C.-H., Morley, C., Pilling, M. J., & Robertson, S. H. (2012) · The Journal of Physical Chemistry A · doi:10.1021/jp3051033 · Cited by 629
Quantitative quantum chemistry
Helgaker, T., Klopper, W., & Tew, D. P. (2008) · Molecular Physics · doi:10.1080/00268970802258591 · Cited by 255
Metadata
- Authors
- Miller, J. A., & Klippenstein, S. J.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-03-21
- Volume
- 107
- Issue
- 15
- Pages
- 2680-2692
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W1985729863
- Cited by
- 219
- References
- 0
- FWCI
- 9.28
- Type
- journal article
- Language
- en
- Open access
- closed
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- Miller, J. A., & Klippenstein, S. J. (2003). From the Multiple-Well Master Equation to Phenomenological Rate Coefficients: Reactions on a C3H4 Potential Energy Surface. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp0221082
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