Tunnelling in collinear light--heavy--heavy reactions
Journal Article
·
· J. Am. Chem. Soc.; (United States)
For reactions of Mu, H, D, T with F/sub 2/ or Cl/sub 2/, mathematically one-dimensional unsymmetric Eckart barrier permeabilities calculated within the vibrationally adiabatic model agree extremely well with exact quantum collinear reaction probabilities using extended LEPS surfaces. The corresponding rate constants and activation energies, in the temperature interval 230 to 900 K, are also in very good agreement. Other approximations, e.g., the parabolic barrier, have also been tested but are found to be less suitable. In particular, assumption of conservation of vibrational energy leads to considerable errors. 9 figures, 5 tables.
- Research Organization:
- Vienna Univ., Austria
- OSTI ID:
- 6378042
- Journal Information:
- J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 101:2; ISSN JACSA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
400202 -- Isotope Effects
Isotope Exchange
& Isotope Separation
ACTIVATION ENERGY
BETA DECAY RADIOISOTOPES
BETA-MINUS DECAY RADIOISOTOPES
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
CHLORINE
CRYOGENIC FLUIDS
DEUTERIUM
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
FLUORINE
GASES
HALOGENS
HIGH TEMPERATURE
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPE EFFECTS
ISOTOPES
KINETICS
LIGHT NUCLEI
LOW TEMPERATURE
MEDIUM TEMPERATURE
MUONIUM
NONMETALS
NUCLEI
NUMERICAL SOLUTION
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
PERMEABILITY
PROBABILITY
RADIOISOTOPES
REACTION KINETICS
STABLE ISOTOPES
TEMPERATURE DEPENDENCE
TRITIUM
TUNNELING
VIBRATIONAL STATES
YEARS LIVING RADIOISOTOPES
400201* -- Chemical & Physicochemical Properties
400202 -- Isotope Effects
Isotope Exchange
& Isotope Separation
ACTIVATION ENERGY
BETA DECAY RADIOISOTOPES
BETA-MINUS DECAY RADIOISOTOPES
CHEMICAL REACTION KINETICS
CHEMICAL REACTIONS
CHLORINE
CRYOGENIC FLUIDS
DEUTERIUM
ELEMENTS
ENERGY
ENERGY LEVELS
EXCITED STATES
FLUIDS
FLUORINE
GASES
HALOGENS
HIGH TEMPERATURE
HYDROGEN
HYDROGEN ISOTOPES
ISOTOPE EFFECTS
ISOTOPES
KINETICS
LIGHT NUCLEI
LOW TEMPERATURE
MEDIUM TEMPERATURE
MUONIUM
NONMETALS
NUCLEI
NUMERICAL SOLUTION
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
PERMEABILITY
PROBABILITY
RADIOISOTOPES
REACTION KINETICS
STABLE ISOTOPES
TEMPERATURE DEPENDENCE
TRITIUM
TUNNELING
VIBRATIONAL STATES
YEARS LIVING RADIOISOTOPES