Reaction dynamics for O(/sup 3/P)+H/sub 2/, D/sub 2/, and HD. VI. Comparison of TST and reduced dimensionality quantum and quasiclassical isotope effects with experiment
Reduced dimensionality exact quantum and quasiclassical trajectory isotope effects are presented for the O(/sup 3/P)+H/sub 2/, D/sub 2/, and HD reactions. Two potential energy surfaces are used: the ab initio MODPOLCI and the semiempirical LEPS surfaces studied in previous papers in this series. Isotope effects are also calculated by conventional transition state theory with a Wigner tunneling correction. All the calculated results are compared to recent experimental measurements of the isotope effects. The measured values show that H atom abstraction is essentially the same from HH or HD, as is the D atom abstraction from either DD or DH. Only the reduced dimensionality quantum calculations on the MODPOLCI surface are in agreement with these results.
- Research Organization:
- Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439
- DOE Contract Number:
- W-31-109-ENG-38; AC02-81ER10900
- OSTI ID:
- 6808705
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 86:4
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DEUTERIUM
CHEMICAL REACTION KINETICS
ISOTOPE EFFECTS
HYDROGEN
HYDROGEN DEUTERIDE
OXYGEN
POTENTIAL ENERGY
DEUTERIDES
DEUTERIUM COMPOUNDS
ELEMENTS
ENERGY
HYDROGEN COMPOUNDS
HYDROGEN ISOTOPES
ISOTOPES
KINETICS
LIGHT NUCLEI
NONMETALS
NUCLEI
ODD-ODD NUCLEI
REACTION KINETICS
STABLE ISOTOPES
400201* - Chemical & Physicochemical Properties
400202 - Isotope Effects
Isotope Exchange
& Isotope Separation