Abstract: | The dynamics of elementary rate processes for H+O2 collisions on an ab initio potential energy surface have been simulated by quasiclassical trajectory theory (QCT). For H+O2 (v=0,j=1), we have obtained the reaction probabilityP
r
(E,b) as a function of collision energy E and impact parameterb, the reaction cross sectionS
r
as a function ofE, and the average values
of the product quantum numbers of OH.For H+02 (v=2,j=1, 20, 40, 60, 80, 100;v=1, 3, 4, 5,j=1) atE=0.3 eV, we have found thatb
max is about 4.5a
0 and the impact parameter at whichP
r
is maximum decreases asj increases. The reaction cross section increases asj andv become large. For inelastic collisions, whenb is small andj is large, the
and
are both small. For reactive collisions,
almost equals zero, but the probability of
being larger than zero increases with increasingj; and¯v
OH even shows population inversion forj=100. Additional details of the dynamics are shown in figures of interparticle distance and stereographs. |