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Low-Pressure Limit of Competitive Unimolecular Reactions

Journal Article · · Journal of the American Chemical Society
DOI:https://doi.org/10.1021/jacs.0c07692· OSTI ID:1802796
 [1];  [2];  [3]
  1. Center for Combustion Energy, Department of Energy and Power Engineering, and Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China; Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States; OSTI
  2. Center for Combustion Energy, Department of Energy and Power Engineering, and Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Tsinghua University, Beijing 100084, China
  3. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
+ Show Author Affiliations
Not provided.
Research Organization:
Univ. of New Mexico, Albuquerque, NM (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0015997
OSTI ID:
1802796
Journal Information:
Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 37 Vol. 142; ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English

References (21)

Modeling the Kinetics of Bimolecular Reactions journal November 2006
Kinetics of the Toluene Reaction with OH Radical journal May 2019
Master Equation Methods in Gas Phase Chemical Kinetics journal September 2006
Internal-state nonequilibrium effects for a fast, second-order reaction journal January 1985
Multiple-Well, multiple-path unimolecular reaction systems. II. 2-methylhexyl free radicals journal January 2001
Stochastic models of the interconversion of three or more chemical species journal May 1974
Theory of Thermal Unimolecular Reactions in the Fall-off Range. II. Weak Collision Rate Constants journal February 1983
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions journal October 2008
Effectiveness of Diffuse Basis Functions for Calculating Relative Energies by Density Functional Theory journal March 2003
Molecular Transitions and Chemical Reaction Rates: The stochastic model relates the rate of a chemical reaction to the underlying transition probabilities journal June 1965
From the Multiple-Well Master Equation to Phenomenological Rate Coefficients:  Reactions on a C 3 H 4 Potential Energy Surface journal April 2003
Steady-state master equation methods journal January 2007
From the Time-Dependent, Multiple-Well Master Equation to Phenomenological Rate Coefficients journal October 2002
Tabulation of rate constants for combustion modeling journal January 1989
Reformulation and Solution of the Master Equation for Multiple-Well Chemical Reactions journal May 2013
Comment on “When Rate Constants Are Not Enough” journal January 2016
Reactions of Hydrocarbon Radicals and Biradicals journal April 2013
Determining phenomenological rate coefficients from a time-dependent, multiple-well master equation: “species reduction” at high temperatures journal January 2013
Ab Initio Barrier Heights and Branching Ratios of Isomerization Reactions of a Branched Alkyl Radical journal September 1997
Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries journal August 2010
Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances journal January 2014

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Related Subjects

Chemistry