Fj. Aoiz et al., The dynamics of the O(D-1) plus HD reaction: A quasiclassical trajectory multisurface study, J CHEM PHYS, 113(13), 2000, pp. 5339-5353
Integral and differential cross sections for the O(D-1)+HD reaction have be
en obtained from adiabatic and nonadiabatic quasiclassical trajectory calcu
lations performed on new ab initio versions of the 1A', 1A" and 2A' potenti
al energy surfaces at the collision energies of 0.089 and 0.196 eV (2.05 an
d 4.53 kcal/mol, respectively). Results are reported for both the OH+D and
OD+H exit channels of reaction. The new data are compared with those from p
revious theoretical studies employing other potential energy surfaces, and
are also used to simulate experimental differential cross sections obtained
from recent molecular beam measurements, which are partially resolved in t
he internal states of the products. The comparison provides evidence that e
xcited electronic states do participate in the title reaction at 0.196 eV,
but that their contribution, particularly that of the A" state, is overesti
mated by the quasiclassical trajectory (QCT) calculations employing the lat
est, and most accurate, potential energy surfaces. (C) 2000 American Instit
ute of Physics. [S0021-9606(00)01637-8].