J=O REACTIVITY AND CROSS-SECTION IN THE H-2 REACTION - IS THERE A PRONOUNCED MAXIMUM AS A FUNCTION OF ENERGY(O)

Authors
Citation
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
Citations number
38
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
ISSN journal
00092614
Volume
235
Issue
1-2
Year of publication
1995
Pages
111 - 118
Database
ISI
SICI code
0009-2614(1995)235:1-2<111:JRACIT>2.0.ZU;2-5
Abstract
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.