State-to-state quantum dynamics of the O(3P)+OH(2Pi)-->H(2S)+O2(3Sigma(g)-) reaction.
The authors report a detailed quantum mechanical study of the state-to-state dynamics of the O+OH(v(i)=0, j(i)=0)-->H+O(2)(v(f),j(f)) reaction on an accurate HO(2)(X(2)A") potential energy surface. The scattering dynamics was treated using a reactant coordinate based Chebyshev real wavepacket method with full Coriolis coupling. A total of 84 partial waves were calculated in order to achieve convergence up to the collision energy of 0.17 eV. The differential cross section is near forward-backward symmetric, consistent with the complex-forming mechanism. The O(2) product was found to have a monotonically decaying vibrational distribution and highly excited and inverted rotational distributions, also consistent with the formation of the HO(2) intermediate. These quantum mechanical results were compared with those obtained in earlier quasiclassical trajectory and statistical studies and it is shown that the statistical theory gives a reasonably good description of the product state distributions despite its inability to predict the total reaction cross section.
Ma
Jianyi
J
Department of Chemistry and Chemical Biology, University of New Mexico, Albuquerque, New Mexico 87131, USA.
Lin
Shi Ying
SY
Guo
Hua
H
Sun
Zhigang
Z
Zhang
Dong H
DH
Xie
Daiqian
D