Reaction dynamics for O(3P)+H2, D2, and HD. VI. Comparison of TST and reduced dimensionality quantum and quasiclassical isotope effects with experiment

Abstract

Reduced 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.