Ajc. Varandas, J=O REACTIVITY AND CROSS-SECTION IN THE H-2 REACTION - IS THERE A PRONOUNCED MAXIMUM AS A FUNCTION OF ENERGY(O), Chemical physics letters, 235(1-2), 1995, pp. 111-118
Trajectory calculations of the total reactivity for the H + O-2 reacti
on, out of the vibrational-rotational states (upsilon, j) = (0, 1) and
(3, 1), with the total angular momentum kept at J = 0, are shown to a
gree well with quantum mechanical reactivities calculated on the same
(DMBE IV) potential energy surface. Trajectory calculations of the tot
al reactive cross-sections are also reported. A simple hybrid model (Q
CT/QM-UJ) to calculate the total cross-section from the (0, 1) quantum
mechanical reactivity, using the assumption of a uniform-J distributi
on in which the cut-off value of the total angular momentum is obtaine
d quasiclassically, is also suggested and tested. Agreement with recen
t cross-section measurements is reasonable but, unlike experiment, no
sharp maximum is observed on the reaction cross-section as a function
of translational energy, leaving its origin unexplained.