Comparison of quasi-classical, transition state theory, and quantum calculations of rate constants and activation energies for the collinear reaction X + F/sub 2/. -->. XF + F (X = Mu, H, D, T)
Journal Article
·
· J. Phys. Chem.; (United States)
Accurate quantum total reaction probabilities for the collinear reaction X + F/sub 2/ (upsilon = 0.1) ..-->.. XF + F (X = Mu, H, D, T) have been used to calculate collinear rate constants and activation energies. Comparison is made with collinear quasi-classical trajectory calculations and transition state theory assuming classical motion along a separable reaction coordinate and vibrational adiabaticity. Considerable differences between the quantum and quasi-classical and transition state theory results are found only for the Mu reaction at low temperatures. 5 figures, 35 references, 6 tables.
- Research Organization:
- University of Manchester, England
- OSTI ID:
- 6485957
- Journal Information:
- J. Phys. Chem.; (United States), Vol. 83:1
- Country of Publication:
- United States
- Language:
- English
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Journal Article
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Thu Oct 01 00:00:00 EDT 1981
· J. Chem. Phys.; (United States)
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OSTI ID:6485957
Quasiclassical dynamics of light+heavy--heavy and heavy+heavy--light atom reactions: The reaction X+F/sub 2/. -->. XF+F(X = Mu, H)
Journal Article
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Thu Oct 01 00:00:00 EDT 1981
· J. Chem. Phys.; (United States)
·
OSTI ID:6485957
+1 more
Accuracy of trajectory calculations and transition state theory for thermal rate constants of atom transfer reactions
Journal Article
·
Thu Jan 11 00:00:00 EST 1979
· J. Phys. Chem.; (United States)
·
OSTI ID:6485957
Related Subjects
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
DEUTERIUM
CHEMICAL REACTIONS
FLUORINE
CHEMICAL REACTION YIELD
HYDROFLUORIC ACID
HYDROGEN
MUONIUM
TRITIUM
ACTIVATION ENERGY
CALCULATION METHODS
CHEMICAL REACTION KINETICS
COMPARATIVE EVALUATIONS
DEUTERIUM COMPOUNDS
HIGH TEMPERATURE
ISOTOPE EFFECTS
MATHEMATICAL MODELS
MEDIUM TEMPERATURE
PROBABILITY
QUANTUM FIELD THEORY
TEMPERATURE DEPENDENCE
TRAJECTORIES
TRITIUM COMPOUNDS
BETA DECAY RADIOISOTOPES
BETA-MINUS DECAY RADIOISOTOPES
CRYOGENIC FLUIDS
ELEMENTS
ENERGY
FIELD THEORIES
FLUIDS
HALOGENS
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
INORGANIC ACIDS
ISOTOPES
KINETICS
LABELLED COMPOUNDS
LIGHT NUCLEI
NONMETALS
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
RADIOISOTOPES
REACTION KINETICS
STABLE ISOTOPES
YEARS LIVING RADIOISOTOPES
YIELDS
400701* - Radiochemistry & Nuclear Chemistry- Hot-Atom Chemistry
DEUTERIUM
CHEMICAL REACTIONS
FLUORINE
CHEMICAL REACTION YIELD
HYDROFLUORIC ACID
HYDROGEN
MUONIUM
TRITIUM
ACTIVATION ENERGY
CALCULATION METHODS
CHEMICAL REACTION KINETICS
COMPARATIVE EVALUATIONS
DEUTERIUM COMPOUNDS
HIGH TEMPERATURE
ISOTOPE EFFECTS
MATHEMATICAL MODELS
MEDIUM TEMPERATURE
PROBABILITY
QUANTUM FIELD THEORY
TEMPERATURE DEPENDENCE
TRAJECTORIES
TRITIUM COMPOUNDS
BETA DECAY RADIOISOTOPES
BETA-MINUS DECAY RADIOISOTOPES
CRYOGENIC FLUIDS
ELEMENTS
ENERGY
FIELD THEORIES
FLUIDS
HALOGENS
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
INORGANIC ACIDS
ISOTOPES
KINETICS
LABELLED COMPOUNDS
LIGHT NUCLEI
NONMETALS
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
RADIOISOTOPES
REACTION KINETICS
STABLE ISOTOPES
YEARS LIVING RADIOISOTOPES
YIELDS
400701* - Radiochemistry & Nuclear Chemistry- Hot-Atom Chemistry