A multiproperty analysis of the OH+H2(D2,HD) potential energy surface

Dynamical and kinetic properties of the OH + H-2(D2HD) reaction have been investigated in detail by carrying out extended quasiclassical trajectory calculations on the most recently proposed potential energy surface. Computed values of the reactive properties of H-2, D-2 and HD colliding with OH are compared with measured data and with results obtained on other potential energy surfaces. In most cases the new surface provides excellent estimates of the measured quantities. To better evaluate the accuracy of the proposed surface and the implications of some assumptions made when performing the calculations, the comparison has been extended to available quantum results. (C) 2004 Elsevier B.V. All rights reserved.