Reaction dynamics for O(3 P )+H2, D2, and HD. VI. Comparison of TST and reduced dimensionality quantum and quasiclassical isotope effects with experiment
1987; American Institute of Physics; Volume: 86; Issue: 4 Linguagem: Inglês
10.1063/1.452148
ISSN1520-9032
AutoresAlbert F. Wagner, Joel M. Bowman,
Tópico(s)Atmospheric Ozone and Climate
ResumoReduced dimensionality exact quantum and quasiclassical trajectory isotope effects are presented for the O(3P)+H2, D2, 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.
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