Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(1D) + H2 → OH + H reaction and its isotopic variants (HD, D2)

Abstract

The quasiclassical trajectory (QCT) method is used to study stereodynamic information about the reaction O (1D) + H2 → OH + H on the DK (Dobbyn and Knowles) (11A′) ab initio potential energy surface (PES). A wide scale of collision energy (Ec) from 0.05 eV to 0.5 eV is considered in the dynamic calculations. To reveal the rovibrational excitation effect, calculations at a collision energy of 0.52 eV are carried out for the v = 0 ∼ 5, j = 0 and v = 0, j = 0 ∼ 15 initial states. The two popularly used polarization-dependent differential cross sections (PDDCSs), dσ00/dωt (0, 0) and dσ20/dωt(2, 0), and two angular distributions, P(θr) and P(φr) are calculated to obtain an insight into the alignment and the orientation of the product molecules. From the calculations, we can obtain that the alignment of the OH product is weaker at high collision energy and becomes stronger with the increase of initial vibrational level, and it is almost insensitive to the initially rotational excitation. Influences of the mass values of isotopes (HD, D2) on the stereodynamics are also shown and discussed. Comparisons between available theoretical results and experimental results are made and discussed.