Quantum mechanical calculation of reaction probabilities and branching ratios for the O(D-1)+HD -> OH(OD)+D(H) reaction on the (X)over-tilde(1)A ' and 1(1)A '' adiabatic potential energy surfaces
M. Hankel et al., Quantum mechanical calculation of reaction probabilities and branching ratios for the O(D-1)+HD -> OH(OD)+D(H) reaction on the (X)over-tilde(1)A ' and 1(1)A '' adiabatic potential energy surfaces, J PHYS CH A, 105(11), 2001, pp. 2330-2339
The real wave packet method is used to calculate state-to-state reaction pr
obabilities and branching ratios for the reaction O(D-1) + KD --> OH(OD) D(H) for zero total angular momentum. Calculations are performed on the adi
abatic potential energy surfaces corresponding to the (X) over tilde (1)A '
and 1(1)A " electronic states. Vibrational state-to-state cross sections,
product state distributions and branching ratios are estimated using a capt
ure model and J-shifting methods. The results are compared with experiment
and with results of quasi-classical trajectory calculations.