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), Journal Name: J. Phys. Chem.; (United States) Vol. 83:1; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400701* -- Radiochemistry & Nuclear Chemistry-- Hot-Atom Chemistry
ACTIVATION ENERGY
BETA DECAY RADIOISOTOPES
BETA-MINUS DECAY RADIOISOTOPES
CALCULATION METHODS
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
CHEMICAL REACTIONS
COMPARATIVE EVALUATIONS
CRYOGENIC FLUIDS
DEUTERIUM
DEUTERIUM COMPOUNDS
ELEMENTS
ENERGY
FIELD THEORIES
FLUIDS
FLUORINE
HALOGENS
HIGH TEMPERATURE
HYDROFLUORIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
INORGANIC ACIDS
ISOTOPE EFFECTS
ISOTOPES
KINETICS
LABELLED COMPOUNDS
LIGHT NUCLEI
MATHEMATICAL MODELS
MEDIUM TEMPERATURE
MUONIUM
NONMETALS
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
PROBABILITY
QUANTUM FIELD THEORY
RADIOISOTOPES
REACTION KINETICS
STABLE ISOTOPES
TEMPERATURE DEPENDENCE
TRAJECTORIES
TRITIUM
TRITIUM COMPOUNDS
YEARS LIVING RADIOISOTOPES
YIELDS
400701* -- Radiochemistry & Nuclear Chemistry-- Hot-Atom Chemistry
ACTIVATION ENERGY
BETA DECAY RADIOISOTOPES
BETA-MINUS DECAY RADIOISOTOPES
CALCULATION METHODS
CHEMICAL REACTION KINETICS
CHEMICAL REACTION YIELD
CHEMICAL REACTIONS
COMPARATIVE EVALUATIONS
CRYOGENIC FLUIDS
DEUTERIUM
DEUTERIUM COMPOUNDS
ELEMENTS
ENERGY
FIELD THEORIES
FLUIDS
FLUORINE
HALOGENS
HIGH TEMPERATURE
HYDROFLUORIC ACID
HYDROGEN
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
INORGANIC ACIDS
ISOTOPE EFFECTS
ISOTOPES
KINETICS
LABELLED COMPOUNDS
LIGHT NUCLEI
MATHEMATICAL MODELS
MEDIUM TEMPERATURE
MUONIUM
NONMETALS
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
PROBABILITY
QUANTUM FIELD THEORY
RADIOISOTOPES
REACTION KINETICS
STABLE ISOTOPES
TEMPERATURE DEPENDENCE
TRAJECTORIES
TRITIUM
TRITIUM COMPOUNDS
YEARS LIVING RADIOISOTOPES
YIELDS