Quasi-classical trajectory-Gaussian binning study of the OH + D2 → HOD(v 1′, v 2′, v 3′) + D Angle-velocity and vibrational distributions at a collision energy of 0.28 eV

Resumen

The angle-velocity and product vibrational state distributions for the OH + D 2 reaction at a collision energy of 0.28 eV have been calculated using the quasi-classical trajectory-Gaussian binning (QCT-GB) method and the Wu-Schatz-Lendvay-Fang-Harding (WSLFH) analytical potential energy surface. Comparison with high resolution molecular beam experiments shows that, differing from what happens when using the standard QCT method (i.e., histogram binning), very good results are obtained for both distributions. Hence, the strong differences previously observed between QCT and experimental results mainly come from an inadequate pseudoquantization of HOD rather than from other quantum effects. This is probably the first time that such a high level of agreement between theory and high resolution experimental data has been found in polyatomic reaction dynamics. © 2011 American Chemical Society.